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  • 1980-1984  (386)
  • 1982  (386)
  • Computational Chemistry and Molecular Modeling  (288)
  • Gas chromatography  (98)
  • Nuclear reactions
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Material
Years
  • 1980-1984  (386)
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    5-Hydroxytryptophol in the cerebrospinal fluid and urine of alcoholics and healthy subjects (1982)
    Springer
    Naunyn-Schmiedeberg's archives of pharmacology 321 (1982), S. 293-297 
    Details
    ISSN: 1432-1912
    Keywords: Alcoholism ; Cerebrospinal fluid ; Ethanol ingestion ; Gas chromatography ; Mass spectrometry ; 5-Hydroxytryptophol ; Urine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The serotonin metabolite 5-hydroxytryptophol was determined in cerebrospinal fluid and urine of alcoholics and healthy subjects, by a glass capillary gas chromatographic-mass spectrometric method. The urinary excretion rate (14.6±2.9 pmoles/μmoles creatinine) and urine (109±20 pmoles/ml) and cerebrospinal fluid (4.12±0.21 pmoles/ml) concentrations in healthy subjects were established. Only 1% of the 5-hydroxytryptophol in urine occurred in free form. Ethanol ingestion (80, 120 g) by healthy subjects lead to a 20–100-fold increase in the urinary excretion rate of 5-hydroxytryptophol. In cerebrospinal fluid the increase was about 60%. Alcoholics had increased urinary excretion rates and cerebrospinal fluid levels during intoxication, which were in the same range as in intoxicated healthy subjects. During recovery from intoxication, the 5-hydroxytryptophol level in alcoholics decreased, but the CSF levels were still higher than in healthy subjects.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00498516
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  • 2
    Electronic Resource
    Electronic Resource
    Time course effects of soman on acetylcholine and choline levels in six discrete areas of the rat brain (1982)
    Springer
    Psychopharmacology 78 (1982), S. 170-175 
    Details
    ISSN: 1432-2072
    Keywords: Acetylcholine ; Choline ; Soman ; Organophosphate ; Anticholinesterase ; Toxicity ; Lethality ; CNS ; Brain areas ; Rats ; Gas chromatography ; Mass spectrometry ; Time course ; Cholinergic function
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The time course of changes in rat brain levels of acetylcholine (ACh) and choline (Ch) was investigated following a single SC injection of soman (0.9 LD50, 120 μg/kg) to understand the relationship between central neurotransmitter alteration and soman toxicity. Of the animals exposed to the dose of soman, 46% died within 24 h, with maximum mortality occurring during the first 40 min following soman administration. In a second group, surviving rats were killed at various times after treatment by a beam of focused microwave radiation to the head, and ACh and Ch levels were determined by gas chromatography-mass spectrometry. Soman produced a maximal ACh elevation in the brain stem at 20 min (34.4%), in cerebellum at 40 min (51.9%), in cortex and striatum at 2 h (320.3% and 35.2%, respectively), and in hippocampus and midbrain at 3 h (94.5% and 56.8%, respectively). ACh levels remained above normal approximately 30 min in the brain stem; 2 h in the midbrain, cerebellum, and striatum; 8 h in the cortex; and 16 h in the hippocampus. Ch levels were elevated in all areas except the striatum. Ch maxima occurred at 10–40 min and returned to control levels approximately 3 h after injection. Results suggest that perturbation of ACh levels due to soman was not uniform throughout the brain and that soman toxicity may reflect ACh changes in multiple areas, rather than changes in any given area. These data further suggest a possible relationship between elevated Ch levels and soman toxicity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00432257
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  • 3
    Electronic Resource
    Electronic Resource
    Ein gaschromatographischer Nachweis von 6-Mercaptopurin im Serum von immunsupprimierten Transplantationspatienten (1982)
    Springer
    Research in experimental medicine 181 (1982), S. 19-25 
    Details
    ISSN: 1433-8580
    Keywords: Gas chromatography ; Serum level ; Azathioprine ; 6-Mercaptopurine ; Immunosuppression
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The knowledge of serum levels of azathioprine or its metabolite 6-mercaptopurine is important for the monitoring of the immunosuppressive therapy after kidney transplantation, especially when kidney function is low. For this reason, the work of Bailey et al. was modified. 6-Mercaptopurine was extracted from the serum with a mixture of isopropanol-ethylacetate (1:1 v:v), derivatized with trimethylaniliniumhydroxyde and measured gaschromatographically. Sulfhydryl-protecting reagents were added to prevent loss of substance. Oxyethyltheophylline was used as the internal standard. The extraction and clean-up method recovered 80% of the 6-mercaptopurine present, the lower limit of sensitivity was 20 ng/ml, i.e., ten times lower than that of Bailey et al. The method could be realized on eight patients treated with azathioprine, the half life of the drug was about 20–40 min within the first hour after i.v. application.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01850986
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  • 4
    Electronic Resource
    Electronic Resource
    Derivatization of amines with chloroformate esters for gas chromatographic analysis (1982)
    Springer
    Chromatographia 16 (1982), S. 60-62 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Amines ; Derivatization ; Chloroformate esters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The gas chromatographic analysis of amines after conversion to electron capture sensitive carbamates in two-phase systems has been studied. Hydrophilic compounds, for instance methylamine, are reacted with 2,2,2-trichloro-tert. butyl chloroformate. Quantitation below 10−7 M can be made by thermionic or electron capture detection. A hydrophobic amine, namely N,N-dimethyl-n-octylamine, was derivatized with 2,4,6-tribromophenyl chloroformate with addition of iodide ion to the aqueous phase. The favorable effect of iodide ion as well as the choice of pH and chloroformate ester is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258870
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  • 5
    Electronic Resource
    Electronic Resource
    Crystal hydrates: an investigation of the use of crystal hydrates as stationary phases in gas chromatography (1982)
    Springer
    Chromatographia 16 (1982), S. 126-131 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Crystal hydrates as stationary phases ; Mobile Phases containing water ; Selective retentions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The use of crystallohydrates, crystallohydrate solutions and melts as stationary phases in gas chromatography has been proposed. Crystallohydrates have been shown to display high selectivity in the separation of polar organic compounds when use is made of water vapours as the mobile phase. Some aspects of gas-liquid chromatography in water vapours and with the stationary phase comprising crystallohydrates have been studied, and the preliminary results obtained point to the desirability of further progress in this field.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258882
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  • 6
    Electronic Resource
    Electronic Resource
    A chromatoscopic study of fluorene, indenes and styrene (1982)
    Springer
    Chromatographia 15 (1982), S. 245-248 
    Details
    ISSN: 1612-1112
    Keywords: Chromatoscopy ; Gas chromatography ; Graphitized carbon black ; Molecular structure and retention ; Aromatic hydrocarbons
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A molecular-statistical calculation of the retention volumes at zero sample size on graphitized thermal carbon black is carried out for quasi-rigid molecules of fluorene, indene, 1-methylindene, 2-methylindene and three dimethylindenes. A reasonable agreement is observed between the calculated and the available experimental gas chromatographic data. The potential barrier to internal rotation and the torsional angle in styrene molecules are estimated by comparing theoretically calculated and measured retention volumes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02265656
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  • 7
    Electronic Resource
    Electronic Resource
    Occurrence and prevention of isomerization of ligustilide during gas-liquid chromatography on packed columns (1982)
    Springer
    Chromatographia 15 (1982), S. 358-360 
    Details
    ISSN: 1612-1112
    Keywords: Phthalides ; Gas chromatography ; Chromosorb W ; Isomerization ; Ligustilide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary During GLC of naturally occurring mixtures of phthalides on packed columns an artefact was sometimes detected that originated from Z-ligustilide. Active sites of Chromosorb W were responsible for the formation of the artefact, that was assumed to be E-ligustilide as GC-MS revealed that its mass spectrum was identical with that of Z-ligustilide. No isomerization was observed when freshly coated Chromosorb W was used or the support was deactivated by benzoyl chloride or melamine. The identity of the artefact was confirmed by UV irradiation experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02259218
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  • 8
    Electronic Resource
    Electronic Resource
    Retention index, connectivity index and Van der Waals' volume of alkanes (GLC) (1982)
    Springer
    Chromatographia 15 (1982), S. 521-524 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Retention index ; Connectivity index ; Van der Waals' volume ; Alkanes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The relationships between retention index and Van der Waals' volume and between retention index and connectivity index have been studied for 58 different alkanes (C1−C9) on squalane. The correlation coefficient for the former is higher than for the latter. From these equations a linear relationship between Van der Waals' volume and connectivity index is obtained which indicates that the two parameters are equivalent. A simple method for calculating the Van der Waals' volume of alkanes is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02260288
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  • 9
    Electronic Resource
    Electronic Resource
    High efficiency microbore GC columns using porous bead supports (1982)
    Springer
    Chromatographia 15 (1982), S. 117-124 
    Details
    ISSN: 1612-1112
    Keywords: Various packed GC column ; Gas chromatography ; Porous layer beads ; GC/MS analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Theoretical comparisons of various packed GC column types are presented with respect to analysis time, efficiency, sample dilution, and sample capacity for a given maximum inlet pressure. In particular, totally porous particles, porous layer beads, and glass beads are compared with one another. It is shown that 30 μm porous layer beads offer a useful compromise between analysis time and plate count with relatively good sample capacity. Moreover, when using 1 mm i.d. columns (microbore), outlet flow rates that are reasonable for direct coupling to magnetic sector mass spectrometers are achieved making these columns suitable for GC/MS. Using 30 μm Zipax porous layer beads, columns yielding 8,000 to 10,000 plates/meter have been produced with inlet pressures of 13 to 26 atm. A simple modification of the injection port converts the maximum inlet pressure of a commercial gas chromatograph to 26 atm. With such pressures, columns in excess of 20,000 plates can be achieved. Chromatograms are presented illustrating the promise of these microbore columns for GC and GC/MS analysis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02290444
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  • 10
    Electronic Resource
    Electronic Resource
    Kinetic study of the drying step of supported catalysts by reversed-flow gas chromatography (1982)
    Springer
    Chromatographia 15 (1982), S. 351-354 
    Details
    ISSN: 1612-1112
    Keywords: Supported catalysts ; Reserved-flow GC ; Drying step ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Application of reversed-flow gas chromatography to study the drying step in the preparation of supported catalysts is proposed. It is demonstrated that this technique can be applied to investigate the kinetic law followed, as well as to obtain kinetic parameters of drying (rate constants, activation energies and frequency factors). Amaterial illustrating this application is γ-Al2O3 impregnated with usual organic solvents (n-C5H12,n-C6H14,n-C7H16, CH3COCH3 and CH3CH2OH). It was found that in all cases above a simple first-order law based onone kind of active site is followed. Moreover, it was observed that the activation energyE a of the drying process increases almost linearly with the relative molecular mass of the solvent, whereas for the same solventE a increases with the amount used. The operation of a kinetic compensation effect suggests “similar” activated complexes of the various solvents used.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02259216
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  • 11
    Electronic Resource
    Electronic Resource
    Quantitative capillary gas chromatographic analysis (1982)
    Springer
    Chromatographia 15 (1982), S. 546-558 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Capillary columns ; Quantitative analysis ; Sample inlet systems ; High-speed analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The attainment of precise quatitative analytical data using open-tubular (capillary) columns in standard, commercially available gas chromatographic instrumentation is demonstrated. Key elements in the design and proper utilization of the instrumentation are discussed. The function of the various sample introduction systems is elaborated and their quantitative performance demonstrated. The extra-column contribution to band-spreading is determined and the resultant data is used assessing the suitability of commercial instrumentation for highspeed capillary gas chromatography. The quantitative analysis of a sample containing some eleven components in less than thirty seconds is shown.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02280373
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  • 12
    Electronic Resource
    Electronic Resource
    A new device for contamination-free injection for gas chromatographic trace estimation of oxygen and nitrogen (1982)
    Springer
    Chromatographia 15 (1982), S. 312-314 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Injection-port modification ; Oxygen and nitrogen traces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The paper presents a new device modifying normal injection port of a gas chromatograph for eliminating air contamination thus enabling determination of traces of oxygen or nitrogen. Further modification is also proposed which enables the analysis to be carried out with a limited quantity of sample gas. Potential application of this device in the analysis of reactive gases like florine has been indicated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02265684
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  • 13
    Electronic Resource
    Electronic Resource
    Multiple preparative chromatography (1982)
    Springer
    Chromatographia 15 (1982), S. 765-768 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Preparative scale chromatography ; Capacity ; Dual-stage separation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The capacity of different versions of single- and dual-stage separation of mixtures on a preparative scale is considered. It has been shown that dual-stage separation with intermediate condensation considerably enhances the capacity of the installation as compared with a single-stage process.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02261373
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  • 14
    Electronic Resource
    Electronic Resource
    Gas chromatography in qualitative analyses. An investigation of the oxidation of some silicones used as gas chromatographic stationary phases (1982)
    Springer
    Chromatographia 15 (1982), S. 355-357 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Silicone liquid phases ; Oxidation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The on-column oxidation of apolar and polar silicones used as gas chromatographic stationary phases is investigated. Even at 225° the effects of oxidation are found to be slight. Of the materials investigated the methylphenylsilicones are the most stable.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02259217
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  • 15
    Electronic Resource
    Electronic Resource
    From gas chromatography to gaia (1982)
    Springer
    Chromatographia 16 (1982), S. 26-31 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Ionization detectors ; Gaia
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary This paper is an account of the development of the gaia hypothesis as seen through the eyes of a gas chromatographer. Gaia is a radical notion about the Earth which postulates the climate and chemical composition to be regulated at an optimum by and for life. Gas chromatography played an important role in the gathering of evidence for the hypothesis but most significantly the art of inventing detectors lead to the developement of a planetary life detector through which gaia was revealed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258864
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  • 16
    Electronic Resource
    Electronic Resource
    A rapid gas chromatographic method for the analysis of acidic fermentation products (1982)
    Springer
    Chromatographia 15 (1982), S. 180-182 
    Details
    ISSN: 1612-1112
    Keywords: Acidic fermentation products ; Characterisation ; Gas chromatography ; Methyl esters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A rapid and simple method for the identification of acidic fermentation products is described. Methyl esters of volatile and non-volatile acids are separated on a single chromatographic column. Retention time data for a number of acids are tabulated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02261536
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  • 17
    Electronic Resource
    Electronic Resource
    Gas chromatographic analysis of ethylbenzene hydroperoxide (1982)
    Springer
    Chromatographia 15 (1982), S. 183-185 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Analysis of ethylbenzene hydroperoxide ; Time normalization method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A gas chromatographic method, based on the time normalization technique, is described for the analysis of ethylbenzene hydroperoxide in mixtures containing ethylbenzene, acetophenone, 1-phenylethanol, benzaldehyde and phenol. Different liquid phases were tested and the best results were obtained with tricresyl phosphate and neopentyl glycol sebacate. The influence of the support, the liquid loading and the gas velocity are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02261537
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  • 18
    Electronic Resource
    Electronic Resource
    Gas chromatographic determination of arsenic in low concentrations in inorganic materials (1982)
    Springer
    Chromatographia 15 (1982), S. 30-32 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Arsenic ; Inorganic materials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A method is described for the quantitative chlorination and extraction of arsenic as arsenic trichloride from a number of alloys. The conditions for the quantitative gas chromatographic measurement of the volatile chloride have been studied. The proposed method for inorganic materials is very fast giving results within 10 min; sensitive, 1.5·10−13 g As can be detected, simple and accurate. At the ng level of As the error is about 20% with a standard deviation less than 20%, and at the 10pg level the error is about 36% with a standard deviation of 44%.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02269036
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  • 19
    Electronic Resource
    Electronic Resource
    Evaluation of the working conditions of light adsorbents and their use as sampling material for the GC analysis of organic air pollutants in work areas (1982)
    Springer
    Chromatographia 15 (1982), S. 712-716 
    Details
    ISSN: 1612-1112
    Keywords: Graphizized carbon black traps ; Organic air pollutants ; Work areas ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The use of traps containing graphitized carbon black for the collection and pre-analysis of atmospheric pollutants in industrial areas is presented. The working conditions, in terms of trapping capability and effectiveness of release by thermal desorption are discussed. Some practical applications are also given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02261891
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  • 20
    Electronic Resource
    Electronic Resource
    Influence of Van der Waals' volume of ethers, esters, carbonyls and alcohols on retention in gas chromatography stationary phases of different polyrity (1982)
    Springer
    Chromatographia 15 (1982), S. 771-775 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Van der Waals' volume ; Polarity of stationary phase ; Retention index
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Equations for Retention Index (I) versus Van der Waals, volume (Vw) on squalane are studied for alcohols, carbonyls, esters and ethers. Each equation includes linear and branching substances with different positions of the functional group in the carbon chain. The study is extended to stationary phases with polarities from 4.29 to 91.54 on the Tarjan et al. scale. Variations of the slope and origin ordinate values with the polarity of the stationary phase are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02261375
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  • 21
    Electronic Resource
    Electronic Resource
    The structure and properties of n-octadecanol film present on the surface of a carbon-silica adsorbent (1982)
    Springer
    Chromatographia 15 (1982), S. 517-520 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Carbon-silica adsorbents ; n-Octadecanol film ; Phase transitions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The properties of the n-octadecanol film on carbon-silica adsorbent (Carbosil) were investigated. It was found that n-octadecanol forms an oriented film on the Carbosil's surface. If the surface of the basic silica gel is not completely covered with carbon, then the phase transition takes place in this film at a temperature higher than the melting temperature of n-octadecanol. One may distinguish two forms of this film, characterised by the different structures and the temperatures of the phase transitions. The first exists on the surface of silica gel unblocked by carbon. This part of the film is a monolayer, in which the alcohol molecules are vertically oriented. The solid compact-liquid expanded type phase transition at the well-defined temperature occurs in this film. In the second part of the film formed on the carbon surface, there is a multilayer of n-octadecanol. Its molecules are probably parallely oriented in relationship to the adsorbent surface. This film desintegrates progressively when the temperature increase. Maximum temperature of this phase transition is lower than the temperature of its analogue on pure silica gel surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02260287
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  • 22
    Electronic Resource
    Electronic Resource
    Phenols in whisky (1982)
    Springer
    Chromatographia 16 (1982), S. 201-203 
    Details
    ISSN: 1612-1112
    Keywords: Phenols ; Whisky ; Gas chromatography ; Aroma compounds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Twelve volatile phenols were identified in whisky by combined gas chromatography-mass spectrometry. Of these phenols 2,4-dimethylphenol was found for the first time in the aroma of whisky. The content of phenol, o-, m-, and p-cresol, guaiacol, p-ethylphenol, p-ethylguaiacol and eugenol in whiskies originating from different countries was determined by gas chromatography as their 2,4-dinitrophenyl ethers using electron capture detection. The results show that Scotch whiskies differ from others in the content of o-, m-, and p-cresol. The odour threshold values of phenols studied were determined in a 10% (v/v) ethanol-water mixture and in some cases also in the whiskies. Cresols have been found to make contribution to the aroma of Scotch whisky.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258900
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  • 23
    Electronic Resource
    Electronic Resource
    Glass capillary gas chromatography of chlorinated methyl acetates, propanoates and butanoates on Carbowax 20M and SE-30 columns (1982)
    Springer
    Chromatographia 15 (1982), S. 505-508 
    Details
    ISSN: 1612-1112
    Keywords: Glass capillary ; Gas chromatography ; Methyl chloroacetates ; Methyl chloropropanoates ; Methyl chlorobutanoates
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The gas chromatography of all chlorinated methyl acetates, methyl propanoates and methyl mono- and dichlorobutanoates has been studied on Carbowax 20M and SE-30 glass capillary columns under various running conditions. The order of elution on a non-polar column was largely determined by the boiling point of esters, whereas on a polar column it was much influenced by the structure of compounds. Complete separation of the combined mixture of all 27 compounds could not be achieved, however, methyl 3,3-dichlorobutanoate was the only ester overlapped on both columns in spite of the various column temperatures used. The best separation of the mixture was on Carbowax 20M with a temperature program from 50°C at 8°C/min, isothermal running conditions leading either to poor separation of volatile components or long analysis time and broad peaks of higher chlorinated esters. The relative retention times for compounds at the various column temperatures are given and the retention order on a polar and on a non-polar column discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02260284
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  • 24
    Electronic Resource
    Electronic Resource
    New uses of thermionic ionization detectors in gas chromatography (1982)
    Springer
    Chromatographia 16 (1982), S. 107-111 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Thermionic ionization ; Catalytic flame ionization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A newly designed thermionic detector was operated in two modes of thermionic ionization detection (TID), and a third mode of catalytic flame ionization detection (CFID). Operating modes were varied by changing the composition of the electrically-heated thermionic/catalytic source, and the composition of gases supplied to the detector. A TID-2 source activated by a low concentration of Cs/ceramic was operated in a dilute H2/air environment and provided specific responses to nitrogen and phosphorus compounds. A TID-1 source activated by a high concentration of Cs/ceramic was operated in a N2 environment and provided very high specificities and picogram detectivities to compounds containing electronegative functional groups such as the NO2 group. A CFID source formed from Ni/ceramic was operated in a H2/air flame environment and provided universal responses to all organics with enhanced responses to some heteroatom compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258879
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  • 25
    Electronic Resource
    Electronic Resource
    Characterization, evaluation and in-situ cross-linking of new polar phases in capillary gas chromatography (1982)
    Springer
    Chromatographia 16 (1982), S. 63-68 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Fused silica capillaries ; New polar phases: OV-1701 and RSL-310 ; Immobilization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The possibilities of OV-1701 and RSL-310, two new stationary phases, have been evaluated for capillary gas chromatography in fused silica columns. OV-1701 is a cyanopropylphenyldimethyl polysiloxane of moderate polarity possessing excellent chromatographic characteristics. The phase exhibits high coating and chromatographic efficiencies, high temperature stability and is suitable for cross-linking. RSL-310 is a polar liquid stationary phase yet to be permanently bonded in a capillary column. The selectivity of both phases extends the applicability of fused silica columns.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258871
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  • 26
    Electronic Resource
    Electronic Resource
    Gas chromatography in open rectangular channels with large aspect ratios (1982)
    Springer
    Chromatographia 16 (1982), S. 98-102 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Rectangular channel ; Efficiency ; Capacity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Gas chromatographic experiments have been performed in a truly rectangular channel with a 60∶1 cross-sectional aspect ratio, constructed according to the field-flow fractionation technology. It is shown that the peak broadening is controlled by the thickness of the channel while the maximum load is determined by the largest cross-sectional dimension. However, even with its elongated configuration, the side walls contribute significantly to the band broadening of solutes with a high diffusivity. Good agreement is found between the experimental plate height data and the recent theoretical calculations of Golay [13] taking into account the side-wall effect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258877
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  • 27
    Electronic Resource
    Electronic Resource
    Trace determination of amines and other nitrogen containing compounds with a modiefied thermal energy analyzer (TEATM) (1982)
    Springer
    Chromatographia 16 (1982), S. 354-358 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Modified thermal energy analyzer ; Selective detection of nitrogen compounds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A modification to the TEATM Analyzer is described, which allows it to be used as a highly selective GC detector for nitrogen compounds as well as for N-nitrosamines and nitro compounds. The modified Analyzer is as sensitive as the AFID, but has a much higher selectivity towards nitrogen compounds than the AFID. Its response appears to be molar, with an output that is dependent only on the number of nitrogen atoms present. The performance of the modified Analyzer for the analysis of ammonia, amines,N-nitrosamines, nitriles and organonitro compounds is reported and discussed, as is its application to the detection of these compounds in bacon and beer samples.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258937
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  • 28
    Electronic Resource
    Electronic Resource
    An apparatus for manufacturing flexible fused silica columns for gas liquid chromatography. Part I. The drawing process (1982)
    Springer
    Chromatographia 15 (1982), S. 569-574 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Capillary columns ; Fused silica capillaries ; Capillary drawing ; Glass capillaries
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A compact description is given of a simple and reliable method of drawing flexible fused silica capillary for gas chromatography. Some emphasis is given to the fact that the practices of drawing optical fibres should not be followed too slavishly so this leads to unnecessarily complicated and expensive equipment. Satisfactory capillary column silica tubing can be made with straightfoward extension of the method developed earlier for drawing thick walled capillary. A simple glass/silica hydrogen oxygen diffusion flame bumer is described for fusing the preform tubing at the draw point which is enclosed by a water cooled glass enclosure to trap evaporated silica and maintain the operation under dust free conditions. The uniformity of the capillary diameter is better than 5% which is adequate for most gas chromatographic purposes. The second part of the paper yet to be published will cover the methods developed for coating the capillary both internally and externally.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02280376
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  • 29
    Electronic Resource
    Electronic Resource
    Chemically modified teflon capillary columns for gas chromatography II. Solid surface effects in direct coated columns (1982)
    Springer
    Chromatographia 15 (1982), S. 641-644 
    Details
    ISSN: 1612-1112
    Keywords: Teflon capillary columns ; Chemically modified teflon ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The preparation of teflon capillary columns employing direct coating of the stationary phase to the chemically modified teflon surface and the role of the chemically modified teflon in the separation mechanism are described. Two types of contributions from the modified teflon have been observed: nonspecific adsorption of the carbon surface and specific interactions of polar groups in the carbon skeleton. The use of polar liquid phases can eliminate adsorption due to the presence of polar groups in the modified teflon.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02279491
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  • 30
    Electronic Resource
    Electronic Resource
    Analysis of trimethylsilyl-isopropylidene derivatives of sorbose by combined gas chromatography- and mass-spectrometry (1982)
    Springer
    Chromatographia 15 (1982), S. 704-706 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Isopropyliden-sorboses ; TMS-derivatives ; GC-MS combined technique ; Mass spectra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A method has been developed using gas chromatography — electron impact mass spectrometry for the determination of the di-0-isopropylidene-sorbofuranose and mono-0-isopropylidene-sorbofuranose. The compounds are separated as their trimethylsilyl derivatives on a capillary column coated with the stationary phase SE-52. The mass spectra show that the silylation reaction is quantitiative and that the isopropylidene groups does not change.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02261889
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  • 31
    Electronic Resource
    Electronic Resource
    Fast analysis by gas chromatography (1982)
    Springer
    Chromatographia 15 (1982), S. 125-132 
    Details
    ISSN: 1612-1112
    Keywords: Capillary columns ; Fast analysis ; Gas chromatography ; Instrumental effects ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The efficiency of fast GC columns depends largely on the quality of the chromatograph. A theoretical and experimental study shows the relative importance of the various phenomena involved and permits the optimization of a GC System. Extremely good performances, exceeding 2,500 plates per second have been routinely obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02290445
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  • 32
    Electronic Resource
    Electronic Resource
    Gas-liquid chromatography of isopropylidene monosaccharides and their trimethylsilyl derivatives (1982)
    Springer
    Chromatographia 15 (1982), S. 241-244 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Monosaccharides ; Polyols ; GC of TMS derivatives
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary This paper describes the gas chromatographic separation of the mixture of isopropylidene monosaccharides, and their trimethylsilyl derivatives. Based on the total analysis time and resolution the best stationary phase was SF-96 using Chromosorb G as the solid support and temperature programming.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02265655
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  • 33
    Electronic Resource
    Electronic Resource
    Hydrocarbon type analysis by gas chromatograph using a single capillary column and a multi-column valve system (1982)
    Springer
    Chromatographia 16 (1982), S. 282-285 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Naphtha analysis ; Gasoline analysis ; Hydrocarbon type analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Two different gas chromatographic methods are used for the determination of hydrocarbon type distribution in naphtha and gasoline samples with final boiling points up to 275 °C. The methods are based either on a single capillary column or on a valve-switched packed column system. Both methods give extensive information on paraffins, olefins, naphthenes and aromatics in total as well as by carbon-number. In each case the analysis is fully automated with a computer controlling the entire analysis from injection to results presentation. The advantages and limitations of both methods are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258920
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  • 34
    Electronic Resource
    Electronic Resource
    Trace analysis of free hydroxyacids by gas chromatography (1982)
    Springer
    Chromatographia 16 (1982), S. 322-324 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Graphitized carbon black supports ; Determination of hydroxyacids
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Acid-washed graphitized carbon black (Carbopakc B) modified with trimesic adic and PEG 20M has proved to be effective for quantitative analysis of underivatized low molecular weight hydroxyacids. Calibration data revealed good linear relationships between relative peak area and concentration for lactic and 3-hydroxybutyric acids down to 0.05 mmol/l. The packing material was suitable for the analysis of aqueous solutions of hydroxyacids as it is tolerant to injections of water over a prolonged period of use. The GC system developed has been applied to the analysis of some hydroxyacids of biomedical interest in blood plasma and lactic acid contained in wine and beer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02258930
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  • 35
    Electronic Resource
    Electronic Resource
    Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases (1982)
    Springer
    Chromatographia 15 (1982), S. 625-630 
    Details
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Open-tubular (capillary) columns ; Comparison of liquid phases ; Influence of temperature ; Retention index data
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The influence of temperature and liquid phase film thickness of open-tubular (capillary) columns on the retention index values of hydrocarbons on methylsilicone liquid phases is discussed. Data obtained on methylsilicones and squalane are compared. Retention index values of 43 hydrocarbons between 40 and 70 °C on OV-101 liquid phase are listed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02279488
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  • 36
    Electronic Resource
    Electronic Resource
    Masthead (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210101
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  • 37
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    Electronic Resource
    Introduction (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1-2 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210102
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  • 38
    Electronic Resource
    Electronic Resource
    Large orders and summability of eigenvalue perturbation theory: A mathematical overview (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 3-25 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The study of large orders of perturbation theory in various problems is reviewed: the anharmonic oscillator, the Zeeman and Stark problems, double wells, and the like. Padé and Borel summability and path integral ideas are discussed. The rigorous results on the subject are summarized.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210103
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  • 39
    Electronic Resource
    Electronic Resource
    Failure of strong asymptotic conditions in four-dimensional field theoriesWork supported in part under Department of Energy Contract No. DE-AC01-76ER02232.B000. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 173-177 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the renormalization group imposes severe restrictions on analytic continuation in coupling constant in the case of field theories in four dimensions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210113
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  • 40
    Electronic Resource
    Electronic Resource
    Representation theory of so(4,2) for the perturbation treatment of hydrogenic-type hamiltonians by algebraic methods (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 153-171 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The representations of so(4,2) which are applicable to the perturbation treatment of one-electron Hamiltonians of the form H = H0 + λV are discussed, where H0 is a hydrogenic Hamiltonian. A unified construction of the representations of so(2,1) and so(3) is outlined and the representations of so(4) [and also so(3,1)] are then obtained using both the vector operator method and angular momentum recoupling techniques. The merging of so(2,1) and so(4) then leads in a natural way to so(4,2). An outline of perturbation theory applications such as the Stark and Zeeman effects is also given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210112
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  • 41
    Electronic Resource
    Electronic Resource
    Double wells (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 191-193 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Asymptotic analysis of the energy levels of double-well potentials is discussed. Based on a previously developed method, the asymptotic behavior of the perturbation theory coefficients an for the 1/R expansion of the ground state of the hydrogen molecular ion H+2 is presented in analytic form. Nine terms in the expansion of an in powers of 1/n are obtained, and the first four agree with the four obtained by numerical fitting by Čížek et al. The one-dimensional oscillator double well and more complicated multiple wells are also discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210115
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  • 42
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    Electronic Resource
    On the axioms of quantum theory formulated as a trace algebraThis paper was presented in part at the Tarfala Workshop, Kebnekaise, Sweden, August 1978, and in part at the Sanibel-Palm Coast Symposium on the Axioms of Quantum Theory, March 1979. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 275-353 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210126
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  • 43
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    Electronic Resource
    Ab initio Hartree-Fock-Slater calculation of Tetrathiafulvalene (TTF) and the TTF1+ and TTF2+ ions (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 557-563 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structures of TTF, TTF1+, and TTF2+ are described by means of an ab initio Hartree-Fock-Slater procedure with a double-zeta STO basis. Electronic and photoemission spectra, bonding, and charge distributions are discussed and compared to experiments and previous calculations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210304
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  • 44
    Electronic Resource
    Electronic Resource
    Note on calculations by hypervirial relations and sufficient conditions for these relations: Box potential and harmonic oscillator models (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 543-556 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The calculations by the diagonal and the off-diagonal hypervirial relations and by the sufficient conditions for these relations have been performed for the one-dimensional box potential and the harmonic oscillator models. In the case of the box potential model, the variation method gave the unsymmetrical wave functions for trial functions though it gave the best energies, but some of these hypervirial calculations gave the symmetrical functions and therefore they showed the exact expectation values of x, though they did not give the best energies. On the contrary, in the case of the harmonic oscillator model such a discrepancy for wave function and excitation energy did not happen. For the box potential model the expectation values of some operators were evaluated and compared with the results by the exact solution and the variation method. A weakness of the off-diagonal hypervirial calculation was pointed out and the removal of this weakness was tried. The effectiveness of these calculations were investigated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210303
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  • 45
    Electronic Resource
    Electronic Resource
    Stability and bonding of disilyne and its isomers: A generalized valence bond-effective potential study (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 565-579 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have employed an effective potential and a single-zeta basis in SCF-MO computations to estimate the relative stability of linear disilyne HSiSiH and five isomeric structures defined in earlier all-electron ab initio SCF-MO computations. The effect of electron correlation has been estimated by generalized valence-bond (GVB) computations for the five valence electron pairs of these structures. All our computations indicate that linear disilyne is the least stable structure and that H2SiSi, the silicon analog of vinylidene carbene, is the most stable structure. In these structures silicon occurs in divalent and tetravalent states. The nature of silicon bonding in these valence states is illustrated by contour diagrams of the GVB orbital pairs.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210305
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  • 46
    Electronic Resource
    Electronic Resource
    General linear group approach to bivariational problems (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 591-610 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A bivariational scheme based on the general linear group of spin orbital space is presented, with the aim of obtaining approximations to the spectra of complex rotated Hamiltonians.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210307
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  • 47
    Electronic Resource
    Electronic Resource
    Spectra of chemical trees (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 581-590 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is developed for obtaining the spectra of trees of NMR and chemical interests. The characteristic polynomials of branched trees can be obtained in terms of the characteristic polynomials of unbranched trees and branches by pruning the tree at the joints. The unbranched trees can also be broken down further till we obtain a tree containing just two vertices. This effectively reduces the order of the secular determinant of the tree we started with to determinants of orders atmost equal to the number of vertices in the branch containing the largest number of vertices. An illustrative example of a NMR graph is given for which the 22 × 22 secular determinant is reduced to determinants of orders atmost 4 × 4 in just the second step of the algorithm. The tree pruning algorithm can be applied even to trees with no symmetry elements and such a factoring can be achieved. Methods developed here can be elegantly used to find if two trees are cospectral and to construct cospectral trees.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210306
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  • 48
    Electronic Resource
    Electronic Resource
    Construction of an effective hamiltonian for open-shell molecular systems (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 633-645 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An effective Hamiltonian for open-shell molecular systems is constructed. The unrestricted Hartree-Fock orbitals are applied as a basis set of one-particle functions. This effective Hamiltonian is determined as a simple product of the original total Hamiltonian and the spin annihilator. The second-quantization formalism and the Feynman-Goldstone diagrammatic technique are used. The resulting effective hamiltonian is composed of zero- to four-particle terms. A possibility of applying the nondegenerate diagrammatic perturbation theory constructed over this effective Hamiltonian is discussed.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210310
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  • 49
    Electronic Resource
    Electronic Resource
    CNDO/2 and INDO studies of structure and relative stability of a series of HAB-HBA systems of mixed first- and second-row composition (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 665-669 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210312
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  • 50
    Electronic Resource
    Electronic Resource
    Hyperviral extension for energies of parameter-dependent systems (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 673-676 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy of a linearly perturbed enclosed system is calculated by way of the hypervirial methodology in the semiclassical limit. Solutions of this equation are compared with the exact as well as with WKB approximate results for the harmonic oscillator model.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210402
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  • 51
    Electronic Resource
    Electronic Resource
    Charge transfer and induced polarization in model peptide-ion complexes (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 677-697 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio supermolecule computations of systems consisting of a peptide model (N-methyl-acetamide or N-methyl-propionamide) and monoatomic ions (Li+, Na+, F-, Cl-) have been analyzed and discussed in an attempt to throw more light on the possible role of charge transfer and related effects in biopolymers containing peptide links. Juxtaposition of ions to a peptide model appears to involve considerable overall charge transfer especially in the case of anions. This supports the assignment to charge transfer of long range electronic effects (like conduction) in polypeptides. On the other hand, induced polarization of the peptide system, which accompanies charge transfer suggests that weakening of hydrogen bonds (especially by cations) may activate long range transmission of perturbations via the concerted weakening of hydrogen bonds. A detailed analysis of the individual molecular orbitals in terms of valence-orbital weight and of hybridization has also been carried out. It is shown in particular that only a limited number of molecular orbitals are involved in the ion-peptide interaction, and that the changes at individual atoms are of different types and affect differently different regions of the molecule. Comparisons between minimal basis and 4-31G calculations as well as ad hoc auxiliary computations on water-ion complexes have been made to check that conclusions based on the supermolecule approach are at least qualitatively reliable.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210403
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    Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 699-710 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Energy optimization (Eo) and property optimization (PO) were performed on the H2O molecule. A definition of the “optimality” κ, a dimensionless quantity of the form \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm optimality} \equiv \kappa = \left({\sum\limits_i {\left[{\omega _i \left\langle {\hat o} \right\rangle _i - O_i } \right]^2 } } \right) $$\end{document}has been proposed where ωi is a weighting factor, 〈ǒ〉i is the computed observable, and Oi is the corresponding property measured experimentally. The minimization of κ leads to property optimization methods (POM) which is a useful alternative to energy optimization methods (EOM).
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560210404
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    Calculation of periodic molecular systems with perturbed periodicity within the PCILO framework. I. Method (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 711-716 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method within the PCILO framework for the study of periodic molecular systems involving impurities is described regarding a one-dimensional chain. The calculation of the whole system is reduced to the calculation of subsystem pairs only. By use of the first-neighbor approximation only one or two subsystem pairs must be considered for subsystems with identical or differing surroundings, respectively. The procedure described yields the ground state energies and charge distributions of the subsystems.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210405
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  • 54
    Electronic Resource
    Electronic Resource
    Periodic table of the elements and the Thomas-Fermi atom (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 717-726 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: How the monotonic trend on which the periodicity of the periodic system is superposed is well described by Thomas-Fermi theory is explained. The mathematical structure of the periodicity is elucidated and explained. Algebraic formulas for the key atomic numbers are derived, e.g., the atomic number at which l electrons first appear is given by Zf(l) = 4 (∑n=0l n2)+1.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210406
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  • 55
    Electronic Resource
    Electronic Resource
    Complex coordinate rotation calculation of branching ratios (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 727-739 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown how branching ratios can be obtained from complex coordinate rotation calculations. The procedure is applied to a rotational Feshbach resonance in a model atom-diatom van der Waals complex which has two open channels present, and to a simple two-channel model potential problem which has been treated by other workers.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210407
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  • 56
    Electronic Resource
    Electronic Resource
    Virial theorem and boundary conditions for approximate wave functions (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 741-751 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quantum-mechanical virial theorem is analyzed for those systems which obey nontrivial boundary conditions and for approximate wave functions. The conditions that trial functions have to fulfill are set up in order that every expression derived from the virial theorem can be properly used.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210408
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  • 57
    Electronic Resource
    Electronic Resource
    Announcement (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 767-768 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210410
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  • 58
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    Electronic Resource
    Masthead (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210501
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  • 59
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    Calculation in K space of integrals arising in the theory of Van Der Waals forcesSupported in part by National Institutes of Health Grant No. GM 23223. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 753-765 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We derive basic integrals needed for calculation of matrix elements of the Fourier transformed Coulomb operator and the Fourier transformed square of the Coulomb operator between 1s Slater functions. These integrals arise, for example, in the momentum space (k space) susceptibility formulation of van der Waals forces. The advantages of integration in k space (rather than r space) are that in k space there is a drastic reduction in the number of integration variables, and contour integration can be used. The derivation is completely analytic and the auxiliary integrals are all obtained in closed form.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210409
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  • 60
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    Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. I. Simple catacondensed systemsThis paper is dedicated to Professor Milan Randić. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 771-778 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A novel graph-theoretical approach for ordering Kekulé valence structures of benzenoid hydrocarbons is presented. The approach involves the transformation of the Kekulé structures into the subspaces of their individual double bonds. The submolecules generated in this way [H. Joela, Theor. Chim. Acta 39, 241 (1975)] are ordered according to suitable connectivity indices. The resulting orders parallel those predicted from the so called Kekulé indices [A. Graocvac, I. Gutman, M. Randić, and N. Trinajstć, J. Am. Chem. Soc. 95, 6267 (1973)]. A relation is thus illustrated between VB and MO theories. The method is new and allows the prediction of the relative stabilities of structures from purely combinatorial vent without resort to computer.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210502
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  • 61
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    Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. II. Benzenoid systems having four to seven fused benzene rings: “Pseudodegenerate” statesThis paper is dedicated to Professor Milan Randić. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 779-792 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Kekulé structures of 10 nonlinear acenes comprising 83 graphs are studied through the use of connectivities [M. Randić, J. Am. Chem. Soc. 97, 6609 (1975)] of their corresponding submolecules [H. Joela, Theor. Chim. Acta 39, 241 (1975)]. In certain rare cases states were identified to have identical branching indices but different Kekulé indices [A. Graovac, I. Gutman, M. Randić, and N. Trinajstić, J. Am. Chem. Soc. 95, 6267 (1973)]. Such states are termed pseudodegenerate states. A method is described to forecast and another to remedy such situations. The method emphasizes the relation between VB (resonance) and MO theories using graph-theoretical concepts.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210503
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  • 62
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    Novel graph-theoretical approach to estimating the relative importance of individual Kekulé valence structures. III. Nonalternate and nonbenzenoid hydrocarbonsThis paper is dedicated to Professor Milan Randić. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 793-797 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular connectivities of submolecules [H. Joela, Theor. Chim. Acta 39, 241 (1975)] corresponding to Kekulé structures of nine nonalternate hydrocarbons and four nonbenzenoid hydrocarbons containing four-membered rings are correlated with their Kekulé indices. In the latter class of compounds it was observed that the corresponding submolecules contain cut vertices and bridges in contrast to submolecules of benzenoid hydrocarbons which are devoid of such bridges. It was observed, furthermore, that the branching index goes up with the number of bridges in the submolecule. The results present an application to the abstract relation [D. Cvetković, I. Gutman, and N. Trinajstić, J. Chem. Phys. 61, 2700 (1974)] between resonance and MO theories.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210504
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  • 63
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    Ab initio calculations on sulfur-containing compounds. I. Uniform quality basis sets for sulfur: Total energies and geometries of H2S (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 799-811 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Uniform quality basis sets (UQ-NG; N=3, 4, 5), with s = p and s ≠ p, and a 6-31 G* basis set have been optimized for the sulfur atom. These uniform quality basis sets in their uncontracted and contracted forms were used, together with other basis sets reported in the literature (a total of 40 basis sets), to study their accuracy in predicting the bond length and bond angle of H2S.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210505
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  • 64
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    Cluster CPA calculations for infinite and half-infinite chains and applications to coupled polymer chains (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 917-926 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown how the cluster CPA can be used to obtain the local density of states p(E) in a half-infinite or infinite random polymer chain. Calculations were performed for p(E) in a system composed of two coupled random chains with nearest neighbors interaction.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210517
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    Comment on hypervirial relations for bounded systems (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 937-938 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210519
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  • 66
    Electronic Resource
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    Masthead (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210601
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    Understanding physical chemistry. By Arthur W. Adamson, Benjamin/Cummings, 1980. Price: $9.95 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 941-941 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210521
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  • 68
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    Interpretation of the antitumour activity of some diacridines (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 945-965 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Relationships are formulated in an attempt to explain the variation in the antitumour activity and toxicity of a series of diacridines. Three types of conformation are considered, these being relevant to the three types of double intercalation of DNA. The CNDO/2 method, with the incorporation of symmetry adapted orbitals, is used to obtain electron reactivity indices. Significant correlations are presented between the biological activities and the electronic and steric indices employed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210602
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  • 69
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    Permutation-Group classification and description of the Feynman-Goldstone diagrams (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1003-1017 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A systematic permutation-group approach for both the classification and description of the Feynman-Goldstone diagrams is presented. It allows us to “algebraize” the topological concepts and notions of many-body diagrammatic techniques, for example, the connectivity and disconnectivity of diagrams, the automorphism of a diagram, etc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210605
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    Molecular tight-binding method. I. Many-electron method for hole bands of molecular crystalsThis work was supported in part by the Polish Academy of Sciences within project No. MR-I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 967-991 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for calculating ab initio electronic excitation energies of molecular crystals, based on a many-electron tight-binding approximation, is described. The method follows Frenkel's model for excitons and allows a many-electron treatment of the band-structure problem of molecular crystals. The case of hole bands is studied in detail and various versions of the method are considered. A computational scheme is proposed, in which approximate correlation corrections to the HFR matrix equations of the one-electron LCMO method are calculated. The main effects contributing to these corrections are the effect of relaxation of a molecular ion, the effect of intramolecular electronic-correlation change, and the effect of polarization of the remaining molecules in a crystal. The method developed in the present paper is applied to calculation of the hole bands of the HCP helium crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210603
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    Molecular tight-binding method. II. One- and many-electron method for excess electron bands of molecular crystalsThis work was supported in part by the Polish Academy of Sciences within project No. MR.I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 993-1001 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio method for calculating the energies of excess-electron bands in a molecular crystal is developed. These energies represent the electron affinities of a crystal. The present method employs a tight-binding approximation to describe the molecules in a crystal and a set of local functions to describe the excess electron. One- and many-electron formulations of the method are given, the latter takes into account the effect of polarization of all the molecules in the crystal by the excess electron. A scheme for approximate determination of the electronic-correlation corrections to the one-electron bands is developed and applied to calculation of the excess-electron bands in the HCP helium crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210604
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  • 72
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    Electronic Resource
    Particlelike excitations in the polypeptide chain model (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1019-1028 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The α-helical protein molecule is modeled by a one-dimensional crystal chain with three peptide groups in the lattice cell and with the nearest and third neighbor interactions. Three types of solitonlike solutions describing excitation motion along the model have been obtained. The first one is three modulated waves which are in phase. The other two are modulated waves with phase shifts equal to ⅔π and \documentclass{article}\pagestyle{empty}\begin{document}$ {\textstyle{4 \over 3}} $\end{document}π, respectively.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210606
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  • 73
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    Electronic Resource
    Molecular orbital study on the active center of lactate dehydrogenase (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1029-1040 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the active site of lactate dehydrogenase important roles are given to aminoacids His195 and Arg171. The coenzyme nicotinamide adenine dinucleotide (NAD) is required in oxidized form (NAD+) for the enzymatic oxidation of the substrate L-lactate. Molecular orbital methods CNDO/2, INDO, and EHT were applied to the study of the model of active center of lactate dehydrogenase. An energetically preferred arrangement of the models of His195, Arg171, NAD+, and lactate was found. Possible biochemical aspects of these arrangements are discussed.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210607
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    Electronic Resource
    Some remarks on the use of rational functions as variational functions (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1051-1055 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: When a Padé-type function is used as a trial function, it is necessary to investigate the location of singularities and the zeros of the optimized function. It is shown that an unacceptable wave function can sometimes yield numerically acceptable values because of the nature of the integration procedure. It is also shown that it is possible to remove the undesirable features of a lower order form by invoking the next approximation.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210609
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  • 75
    Electronic Resource
    Electronic Resource
    Level set topology of the nuclear charge space and the electronic energy functional (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 101-114 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electronic energy level set topologies in the abstract nuclear charge space Z of molecular systems are defined and analyzed. Two theorems, one on the general convexity of level sets in Z, another on homotopies of boundaries of level sets, induced by nuclear geometry variations in the nuclear configuration space R, are proven. The applications of the two theorems are illustrated by examples of various molecules and ions.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220111
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  • 76
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    Proton transference in hydrogen bonded systems. I. Uracil tautomerismPartially supported by PNCB-1615, Consejo Nacional de Ciencia y Tecnología, México. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 89-100 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have made a detailed analysis of the adequacy of different theoretical approaches to the study of uracil tautomerism. We have considered the effect of molecular relaxation and the ability of several methods to reproduce it. We have also considered their performance in predicting the tautomerization energy barrier. We found that semiempirical methods are not adequate for predicting the energy value but that they can be used for obtaining geometry optimizations. We also found a strong discrepancy between the energy values predicted by a minimal basis set and a 2ζ basis set, the last one being 24.9 kcal/mol. The implications of these findings are discussed and the results compared with experimental evidence.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220110
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  • 77
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    Application of the theory of symmetry of nonrigid molecules to the calculation of the conformational dependences of the torsional potential and dipole moment of acetone-related molecules (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 115-125 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have investigated the conformational dependences of the torsional potential and dipole moment of double-rotor molecules related to acetone, using semiempirical and ab initio calculations and expressing the results in terms of limited Fourier-series expansions. The use of the isodynamic operations of nonrigid molecules to obtain symmetry-adapted quasianalytic forms for the various properties helps compute the representative surfaces with a minimum number of points. Potential surfaces have been calculated for planar ground-state acetone (CNDO/2, STO/3G, and STO/4-31G) and both pyramidal excited-triplet acetone and ground-state dimethylamine (CNDO/2). For groundstate acetone STO/4-31G brings the results obtained with STO/3G closer to those from CNDO/2 and from experiment. The potential surface of excited-triplet acetone appears intermediate between those of ground-state acetone and dimethylamine. For dipole moments the convergence of the harmonic expansions of the vector components is slower than that of the torsional potential whereas that of the vector magnitude is faster.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220112
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    Molecular point group adaptation of spin-free configurations (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 127-148 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Symmetry adaptation of spin-free multishell electron configurations in molecules to general non-Abelian point groups has been carried out. Using the basis spanning the irreducible representation [2N/2-S, 12S, 0n-N/2-S] of the unitary group U(n) as primitives, the Wigner operators for point groups were applied to generate the required basis. In the process it was found that the segments of the Weyl tableaux could be handled individually. Using this and the matric algebra of permutation group a viable procedure has been developed for point groups adaptation. A program based on the procedure has been generated and implemented.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220113
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  • 79
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    Electronic Resource
    Remarks on the use of the average occupation numbers in the SCF process for open shell systems (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 289-292 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the utilization of an average occupation number for open shell orbitals, having different occupation numbers in a degenerate wave function, tantamounts to disregard first order contributions in a CI-type expansion of the wave function. These contributions are taken into account in a SCF process that derives the differently occupied open shell orbitals as eigenfunctions of different Fock-type operators and accounts for the total symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220207
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  • 80
    Electronic Resource
    Electronic Resource
    Structures, stabilities, and energies of isomerization of α-cyano and α-isocyano carbanions (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 299-306 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio STO-3G calculations show that α-cyano- and α-isocyano-substitution on carbanions produce a significant approximately equal stabilization of these charged species. Evidence is presented which suggests that the mechanism of such stabilization is qualitatively different for the cyano and isocyano substituents. The former appears to act through an electron delocalization process while the latter may operate by an inductive effect.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220209
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  • 81
    Electronic Resource
    Electronic Resource
    Generalized Euler transformation in extracting useful information from divergent (asymptotic) perturbation series and the construction of Padé approximants (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 307-330 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Euler transformation for accelerating convergence of a series is considered in the context of handling divergent (asymptotically convergent) perturbation series. A generalized (parametrized) version of this transformation is developed, based on the conjecture of Dalgarno and Stewart, which works better. Viewed from this standpoint, the Padé approximants follow as a special case of the parametrized Euler transformation (PET), as is the case with the μ transformation procedure of Feenberg in a perturbative context. The PET is shown to serve as a more general method of handling a divergent series and is able to appreciate the construction and convergence behavior of specific sequences of Padé approximants. The role of parametrization in the context of the Z-1 perturbation theory of atoms is also noted and the workability of the adopted strategy is demonstrated by choosing some specific test cases.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220210
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  • 82
    Electronic Resource
    Electronic Resource
    Longuet-Higgins groups of XeF6 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 331-350 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A complete permutational analysis of the XeF6 dynamics is presented. The Longuet-Higgins group for each mode of rearrangement is obtained. On the basis of the splitting scheme of rigid molecule levels and statistical weights and selection rules for the non rigid molecule levels, it appears that transverse digonal twists and turnstile mechanisms have the same spectroscopic effects as the BPR-6 mechanisms. Hence, the previous interpretation of IR and Raman spectra is consistent with tunneling through transverse digonal twists and turnstile mechanisms as well as through BPR-6.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220211
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  • 83
    Electronic Resource
    Electronic Resource
    Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li2, LiH, and BeH2 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 421-427 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New psudopotentials of higher quality have been used in ab initio molecular calculations. Simple molecular systems like Li2, LiH, and BeH2 have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence properties of the various quantities have been investigated. They show characteristic behavior, e.g., stationary value for the energy where such behavior may be expected.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220217
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  • 84
    Electronic Resource
    Electronic Resource
    Spin-orbit coupling in molecules. By W. C. Richards, H. P. Trivedi, and D. L. Cooper Clarendon Press, Oxford, 1981 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 443-443 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220222
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  • 85
    Electronic Resource
    Electronic Resource
    Dilated Weyl theory applied to a set of N-coupled singular second-order differential equations (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 445-457 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Weyl's theory for a set of N-coupled singular second-order differential equations is analyzed in relation to S-matrix theory and a dilated version is presented. Applications of this theory to two single channel scattering model problems and a two-channel model problem are given. Some implications of the present theory are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220302
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  • 86
    Electronic Resource
    Electronic Resource
    Kinetic theory of bridge processes (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 485-496 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The detailed consideration of the kinetic aspect of the bridge process has allowed us to correctly write a kinetic equation beginning with knowledge of system microparameters. The solution of the equations makes it possible to elucidate the character of the relaxation process and to determine its typical constants as functions of those microparameters. Particular attention was given to kinetics in the presence of polaron effects. In this case the standard perturbation theory applied to derive the kinetic equations is not valid. The solutions obtained for this case are different both in the form of correlation functions and in the character of the interaction taken into account.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220304
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  • 87
    Electronic Resource
    Electronic Resource
    Electronic aspects of enzymatic catalysisWork supported in part by CNPq and FINEP (Brazilian Government Agencies). (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 537-545 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Enzymes are large aperiodic structures and this hinders both ab initio molecular orbital and Bloch-type band theory of calculations. A frontier orbital perturbation theory of catalysis is applied to enzymes. Reasons are given for proposing that the induced-fit conformational changes, essential to enzymatic catalysis, leads to an increase in the electronic eigenvalue density at the active site, enhancing the necessary catalytic orbital perturbation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220306
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  • 88
    Electronic Resource
    Electronic Resource
    Theoretical study of the interaction of nonactin with Na+, K+, and NH4+ (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 709-716 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In an attempt to account for the preferential binding to nonactin of K+ relative to Na+, theoretical computations are performed using the intermolecular interaction energies of the ionophore with the two cations. Both K+ and Na+ liganding conformations are considered, and an evaluation is made of the intramolecular energy expenditure caused by the reduction of the size of the cavity. The energy balance for the complexation of the two cations computed by taking into account the cation-ionophore interactions, the interactions between the liganding groups, as well as the desolvation enthalpies of the cations in methanol, favors K+ over Na+ by 4 to 5 kcal/mol, in fair agreement with the difference in the measured enthalpies of binding. The binding of NH4+ to nonactin is also investigated.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220405
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  • 89
    Electronic Resource
    Electronic Resource
    Convergence behavior of some orbital optimization procedures (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 753-759 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Sources of occasional convergence problems in our recently proposed algorithm for orthonormality constrained orbital optimization in SCF calculation, as well as in the partly equivalent orthogonal gradient method, are traced and remedial measures are suggested. A simple scaling technique for accelerating convergence in the related orthogonal gradient method is tested.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220408
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  • 90
    Electronic Resource
    Electronic Resource
    Peierls instability and vibrational spectra of polyacetylene (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 761-774 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the Peierls instability in conjugated polymers is modified by the interaction of π electrons. This modification gives rise to the absence of a soft mode of stretching C—C vibrations. Taking into account electron correlations we obtain reasonable agreement between the calculated and measured frequencies of the carbon skeleton of polyacetylene with all the C—C bonds being equal in length. It is shown that the conclusion for the bond length alternation in polyacetylene does not follow from the experimental data on the vibrations of polyacetylene.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220409
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  • 91
    Electronic Resource
    Electronic Resource
    Peierls- and Mott-type instabilities in one-dimensional chains - coexistence or contradiction (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 825-835 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two possible effects - Peierls instability (bond alternation) and Mott-type correlation spin ordering - leading to metal-insulator transition (energy gap formation) in one-dimensional chains, have been considered using UHF treatment of the Hubbard-type Hamiltonian. It has been found that in the framework of approximations applied these two instabilities are mutually exclusive.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220412
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  • 92
    Electronic Resource
    Electronic Resource
    Method of recurrent construction of Löuwdin spin-adapted wave functions. II. Local representation of creation-annihilation operators (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1177-1188 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some compositions of the addition and subtraction operators and recurrence relations for the Sanibel-type coefficients cu, v (n, s, M) generated by these compositions are studied. A local representation of the fermion creation-annihilation operators via the addition and subtraction operators is obtained. Operators of single excitations, coupling, and decoupling operators, in terms of which the unitary group generators can be expressed are defined. The resulting representation of the nonelementary unitary group generators is much more simple than in the Gelfand-Tzetlin basis and in the most general case contains only six logically different terms, each of them possessing quite transparent physical significance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220604
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  • 93
    Electronic Resource
    Electronic Resource
    Symmetry analysis of sigmatropic rearrangements (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1209-1220 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two small groups (E, σν) and (E, C2) are proposed to describe the orbital symmmetry of the whole reaction paths with respect to suprafacial and antarafacial sigmatropic rearrangements. Furthermore, the symmetries of the two small groups are extended to the systems as a many body treatment performed by Matsen.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220606
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  • 94
    Electronic Resource
    Electronic Resource
    Theoretical analysis of K-region and bay-region indicators of carcinogenicity (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1221-1247 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correlation of the K-region carcinogenicity indices of Pullman and of Mainster and Memory with bay-region carbocation delocalization energy (BCDE) is displayed and shown to be maintained at the perturbational molecular orbital (PMO) level. PMO algebraic relations are examined to reveal the underlying relationships. Some correlation between BCDE and K-region indices exists simply because carbocation formation occurs preferentially on carbons which are bonded to positions α (adjacent) to ring fusion centers. Sampling a K region is synonymous with sampling such α carbons. However PMO analysis shows that a very strong correlation exists between BCDE and indices for a certain type of K region (called “primitive”). It is further shown that high BCDE is favored by a straight-line chain of benzene rings as one moves away from the bay region. Kinks in the chain will lower the BCDE, and the closer the kink is to the bay region, the greater is its effect. Effects of methylation upon BCDE are shown to correlate with K-region indices if the methylation occurs at a carbon which is in the opposite class as the carbon to which the bay-region carbocation is attached.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220607
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  • 95
    Electronic Resource
    Electronic Resource
    Masthead (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220301
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  • 96
    Electronic Resource
    Electronic Resource
    Orbital symmetry, orbital stability, and orbital pairing rules for organic reactions in the ground state (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 459-484 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A generalization of the Hartree-Fock molecular orbital (MO) theory for treating diradical intermediates was explained pictorially by drawing molecular orbitals of diradical species such as ring-opened trimethylene. The generalized MO theory applied to elucidate electronic mechanisms of concerted, ionic, radical, and ion-radical reactions of organic reactants in the ground state. Generalized MO computations revealed the most essential characteristics of these reactions and mutal relationships between the worlds of Woodward-Hoffmann and Hughes-Ingold. Generalized MO studies supported our orbital symmetry, stability and pairing rules for concerted, ionic and radical reactions in the ground state, respectively. An extension of MO treatments to excited states reactions was briefly pointed out in relation to the density and spin correlation functions by the multireference CI wave functions.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220303
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  • 97
    Electronic Resource
    Electronic Resource
    Localized bond model for molecular energy to fourth order in perturbation theory (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 497-535 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The localized bond model of Malrieu, Diner, and Claverie is extended to fourth order in perturbation theory. Single, double, triple, and quadruple replacements from the doubly occupied bonding reference function are included utilizing a symmetric form of diagrammatic perturbation theory. The fourth order theory derived executes on a computer as quickly as does the third order theory. Results are examined utilizing the Pariser-Parr-Pople and CNDO/2 model Hamiltonians, and are compared with third order results and with either exact results where they are known, or with a configuration interaction of all singles and doubles. The influence of the initial hybridization, localization, and bond polarization is discussed. In general, the fourth order corrections are of comparable size to third order. Improvement in results appears to be marginal in the Nesbet-Epstein scheme in passing to fourth order because of the oscillating nature of the series; for Moller-Plesset theory errors are approximately halved. The relative energies as a function of modest geometry change about minima is about the same at third order as it is at fourth for most cases examined.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220305
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  • 98
    Electronic Resource
    Electronic Resource
    Ab initio studies on the nonplanarity of a peptide unit: Calculations on model compounds (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 547-556 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nonplanarity of a peptide unit has been studied by the ab initio method (GAUSSIAN 76) considering both the pyramidal structure of nitrogen and the variation of the ω angle for the N-methyl-acetamide and N-ethyl-acetamide in their cis and trans conformations. Several semiempirical methods have also been used for the sake of completeness of this work. All methods except CNDO and PCILO support a nonpyramidal structure for the nitrogen. The distortions of the planarity of the peptide unit show for both cis and trans conformations of the model compounds a significant asymmetric shift of the minimum on the energy curve for the ω rotation.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220307
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  • 99
    Electronic Resource
    Electronic Resource
    Method of recurrent construction of Löwdin spin-adapted wave functions. I. Addition and subtraction operators (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 557-573 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Addition and subtraction operators defined on some subspaces of the full CI space are introduced. It is shown that the effect of these operators on Löwdin many-electron wave functions consists in adding or removing an electron without destroying spin symmetry. Upward and downward recurrence relations for the Sanibel-type coefficients are presented. A strategy for employing the Löwdin functions for the matrix element evaluation and some special decomposition of the fermion creation-annihilation operators are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220308
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  • 100
    Electronic Resource
    Electronic Resource
    MO study of flavin reduction (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 583-594 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: MINDO/3 calculations have been performed on semiquinone and fully reduced lumiflavins and on hydroperoxy adducts of lumiflavin. Frontier orbital indices were calculated. Reduction of the flavin was studied in bent and planar flavin rings. The results suggest that the planar reduced flavin has a smaller ionization potential than the bent reduced flavin. This could account for the low redox potential of protein-bound reduced flavins.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220310
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