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  • 1985-1989
  • 1980-1984  (327)
  • 1983  (327)
  • Atomic, Molecular and Optical Physics  (251)
  • Gas chromatography
  • Nuclear reactions
Material
Years
  • 1985-1989
  • 1980-1984  (327)
Year
  • 1
    ISSN: 1432-2072
    Keywords: Halazepam ; Desmethyldiazepam ; Benzodiazepines ; Pharmacokinetics ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Halazepam and its major metabolite desmethyldiazepam (DMDZ) can be reliably quantitated in human plasma following single doses of halazepam. After addition of appropriate internal standards, halazepam and DMDZ are extracted directly into an organic solvent at physiological pH. The organic extract is separated, evaporated to dryness, reconstituted, and directly chromatographed using a 50:50 methyl:phenyl silicone column (SP-2250) and an electron-capture detector. After a single 40 mg oral dose of halazepam, the parent compound appears in plasma only transiently and at low levels. DMDZ appears in higher concentrations and is slowly eliminated. During multiple-dose therapy with halazepam, DMDZ will be the major active substance in blood.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Archives of toxicology 54 (1983), S. 311-321 
    ISSN: 1432-0738
    Keywords: Toxaphene ; Distribution ; Mice ; Autoradiography ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Series of female virgin and pregnant albino mice were i.v. injected with14C-labelled- or unlabelled toxaphene (16 mg/kg b.w.). After survival times ranging from 1 min to 32 days the toxaphene distribution in the body was studied using whole-body autoradiography and capillary gas-chromatography. Autoradiographic studies have shown that after an initial accumulation in the liver, brown fat, lung, brain, kidney, and ovaria (corpora lutea) there was a gradual redistribution of radioactivity to the white fat within 4 h postinjection. The labelling was then decreasing rapidly and only negligible amounts of the radioactivity were present in the adipose tissue after 32 days. In the fetus only the liver and adrenals showed a distinct labelling. A specific and persistent accumulation of the label was detected in some zones of the adrenal cortex suggesting a possible direct interference of toxaphene with adrenal steroid hormone synthesis. The gas chromatographic pattern of toxaphene-derived residues in the tissue samples resembled that of the technical toxaphene, but was changing in different tissues with the time. The liver chromatograms indicated more extensive formation of metabolites.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    International archives of occupational and environmental health 53 (1983), S. 101-108 
    ISSN: 1432-1246
    Keywords: Biological exposure test ; Exercise ; Gas chromatography ; Hippuric acid ; Humans ; Isotachophoresis ; Laboratory exposure ; o-Cresol ; Rest ; Toluene ; Urine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The urinary excretion of hippuric acid and o-cresol was studied after respiratory exposure of human volunteers to approximately 80 ppm (306 mg/m3 ± SD 13) of toluene for 2 h under different work loads (0, 50,100, 150 W, respectively, during 30-min periods). The diet before and after exposure varied. An isotachophoresis method for the determination of hippuric acid is described. The correlation between the total urinary excretion, excretion rate and concentration of hippuric acid, and the respiratory uptake of toluene was poor or non-existing. The same was true for the excretion of o-cresol, which 4 h after exposure was concluded amounted to 0.03–0.26% of the toluene uptake. Thus, after a short-time exposure neither metabolite proved to be a reliable measure of individual toluene uptake at varying workloads or food intake in combination with low exposure levels.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 1432-1238
    Keywords: Gas chromatography ; Head-space analysis ; CCl4 intoxication ; Hyperventilation therapy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract A head-space gas chromatographic method for the determination of carbon tetrachloride in human blood is described. Standard samples with 0.5 ml whole blood containing different concentrations of CCl4 were analyzed at column temperatures ranging from 50° to 90°C. Advantages of this method include high sensitivity, simplicity in handling, rapid achievement of reliable results, accuracy and low costs. The practicability of this analytical method was studied in a patient following suicidal oral ingestion of a lethal dose of carbon tetrachloride.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Entomologia experimentalis et applicata 34 (1983), S. 20-26 
    ISSN: 1570-7458
    Keywords: Dioryctria abietella ; Cone pyralid ; Lepidoptera ; Pyralidae ; Sex pheromone, (Z,E)-9,11-tetradecadienyl acetate ; Single sensillum recordings ; Electroantennography ; Gas chromatography ; Mass spectrometry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Description / Table of Contents: Résumé L'analyse en chromatographie gazeuse associée à une détection électroantennographique a montré que l'acétate (Z,E)-9,11-tétradécadiényle (Z,E)-9,11–14:Ac est l'un des composants de la phéromone de Dioryctria abietella Schiff (Lepid.: Pyralidae). Couplage chromatographie en phase gazeuse spectrometrie de masse a montré la présence d'acétate tétradécadiényle avec un spectre de masse et un indice de rétention identiques au Z,E-9,11–14:Ac Un récepteur cellulaire sensible à la fois au Z,E-9,11–14:Ac et à un extrait de la femelle a été identifié sous l'antenne du mâle. Les analyses des antennogrammes et de la cellule isolée ont étayé la caractérisation du composant de la phéromone comme étant Z,E-9,11–14:Ac. Un récepteur cellulaire additionnel sensible à l'acétate (Z.)-9-tétradécadiényle et à l'acétate (Z.E.)-9,12-tétradécadiényle a été trouvé sur l'antenne du mâle, mais il n'était pas activé par l'extrait de la femelle. Sur le terrain Z,E-9,11–14:Ac, présenté seul, attirait des nombres importants de mâles de D. abietella. L'addition de l'acétate (Z)-9-tétradécényle a inhibé l'attraction des mâles par les pièges.
    Notes: Summary Gas chromatographic analyses coupled with electro-antennographic detection indicated that (Z,E)-9,11-tetradecadienyl acetate (Z,E-9, 11–14:Ac) is a pheromone component of the cone pyralid Dioryctria abietella. Gas chromatographic-mass spectrometric analyses confirmed the presence of a tetradecadienyl acetate with mass spectrum and retention index identical to Z,E-9,11–14:Ac. A receptor cell sensitive to both Z,E-9,11–14:Ac and the female extract was identified on the male antenna. An additional receptor cell sensitive to (Z)-9-tetradecenyl acetate and (Z,E)-9,12-tetradecadienyl acetate was found on the male antenna but was not activated by the female extract. In the field Z,E-9,11–14:Ac presented alone attracted significant numbers of male D. abietella. Addition of (Z)-9-tetradecenyl acetate inhibited the attraction of males to traps.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 33-36 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Preparative scale chromatography ; Capacity ; Dual-step separation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The capacity of dual-step preparative chromatographic separation systems is considered. It is shown that dualstep separation makes it possible to enhance the capacity of preparative installations as compared with single- and dual-stage purification of the compounds.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 44-46 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Natural gas analysis ; Poropak N
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A simple gas chromatographic method is described for the rapid analysis of natural gas using thermal conductivity detectors and programmed-temperature operation of a single Poropak N column. The method permits the determination of nitrogen, carbon dioxide and hydrocarbons containing one to seven carbon atoms.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 553-559 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Open-tubular (capillary) columns ; Immobilized liquid phases ; Thick-film columns ; Diffusion coefficients
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The influence of the liquid phase film thickness in open-tubular (capillary) columns on the individual resistance-to-mass-transfer terms and on the overall column efficiency is examined from the theoretical point of view. Methods for the calculation of the diffusion coefficients are discussed.
    Type of Medium: Electronic Resource
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  • 9
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Open-tubular (capillary) columns ; Immobilized liquid phases ; Thick-film columns ; GC-FTIR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The performance of a column prepared with an immobilized (chemically bonded) methylsilicone phase having a film thickness of 5μm is investigated in detail. Due to their high sample capacity, such columns are particularly useful when directly coupling gas chromatography with spectroscopic techniques such as Fourier-transform infrared spectroscopy. Thick-film columns can even be used with thermal conductivity detectors.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 600-604 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Retention index ; Alkyl benzenes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The additivity concept in the retention index system of Kovats has been examined for a series ofn-alkylbenzenes and theiro- andp-monosubstituted nitro-, amino-, and chloro-derivatives. Anomalous behaviour is exhibited by the first three members of the series on both polar and non-polar stationary phases. For addition of a methylene group ton-propylbenzene or ap-substituted derivative, it is found that the retention increment, Δl CH2, approaches 100 units. However, the strong inductive effect of the group in the ortho position and the steric effects apparent in ano-substituted alkylbenzene lead to large variations of retention increment upon addition of-CH2-to the alkyl chain. A study ofn-alkylbenzene retention on Apiezon L and Carbowax 20M over a wide range of temperatures has verified the linearity of the retention increment with temperature and has revealed that this gradient increases with increasing carbon side-chain length for the first few members of the series, thereafter becoming constant. Functional retention increments, Δlx, for substitution of nitro-, amino- and chloro-groups into the benzene ring are given.
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  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 691-692 
    ISSN: 1612-1112
    Keywords: Dichlorophenol isomers ; Sodium benzenesulfonate ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary It is difficult to separate all the dichlorophenol isomers as free phenols by gas-liquid chromatography. However they were effectively separated on 4,4′-dimethoxyazoxybenzene (liquid crystal), and all the isomers were separated appreciably well on sodium 1-naphthalenesulfonate, 2-naphthalenesulfonate and dodecylbenzenesulfonate.
    Type of Medium: Electronic Resource
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  • 12
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 65-69 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Oxygenates ; Fused-silica capillary columns
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A method of analysing gasolines that contain oxygenates has been developed. The method uses a single fusedsilica capillary column and gives quantitative data for the oxygenates and the hydrocarbons in one analysis.
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  • 13
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Trace analysis ; GC-concentration ; Enrichment factor ; Theoretical evaluation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Based on gas chromatographic retention data obtained on a given adsorbent and at a given trap efficiency at different temperatures new equations are proposed for the evaluation of the enrichment factor. These equations are suitable under various preconcentration conditions such as: equilibrium saturation, complete trapping and permissible losses. Compared to known expressions for the evaluation of the enrichment factor the equations suggested consider the band broadening of the impurity in a trap causing a loss of the substance at the adsorption stage and dilution of the sample during desorption when the desorbed impurities are directed into the gas chromatographic column without intermediate freezing out in an graphic column without intermediate freezing out in an empty tube. The new equations may be used to select the optimum preconcentration conditions providing the necessary sensitivity.
    Type of Medium: Electronic Resource
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  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 191-194 
    ISSN: 1612-1112
    Keywords: Thermal treatment of MgO and MgCO3 ; Adsorption properties ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The changes in the chromatographic properties of MgO and MgCO3 due to thermal treatment was investigated. The experimental results show that thermally treated MgO and MgCO3 can be used as stationary phase for the gas-adsorption chromatography of hydrocarbon mixtures.
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  • 15
    ISSN: 1612-1112
    Keywords: Esterification in aqueous solution ; n-Butyl esters of fatty acids ; Gas chromatography ; Fatty acid analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The esterification of C1−C8 fatty acid in aqueous solutions and in the presence of sulfuric or hydrochloric acid and with n-butanol is described. It has been established that the esterification can be used for the quantitative determination of these fatty acids in the concentration ratio range of [H2O]/[n-BuOH]=0.01–5.3. In the concentration ratio range of 0.01–0.8 the water present does not interfere. In the concentration range of above 0.8 anhydrous sodium sulfate is used for binding the water, in the amount of [Na2SO4.anh.]/[H2O]≥0.2.
    Type of Medium: Electronic Resource
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  • 16
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 472-476 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Liquid stationary phase ; Liquid phase bleeding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The theory of the evaporation of the liquid stationary phase is elaborated and experimentally verified. On the basis of this theory the role played by the losses in the amount of liquid phase present is quantitatively determined. General techniques are examined which minimize the losses; these techniques are based on saturating the incoming carrier gas with liquid phase vapours and raising the pressure of the carrier gas in the column, e.g. by connecting a capillary to the column outlet in order to offer resistance to the gas flow. The application of these techniques ensures stable performance of the gas chromatographic columns using a volatile liquid phase.
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  • 17
    ISSN: 1612-1112
    Keywords: Esterification in aqueous solution ; iso butyl esters of C1–C20 fatty acids ; Gas chromatography ; Fatty acid analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary C1–C20 carboxylic acids have been esterified in aqueous solutions with i-butanol. Gas chromatographic analyses have been performed from a single chromatogram. It has been established that esterification in the concentration range of [H2O]/[i-BuOH]=0.01–10.3 can be utilized for the quantitative determination of these carboxylic acids. The presence of water does not interfere in the range of [H2O]/[i-BuOH]=0.01–1.03. In the cases of [H2O]/[i-BuOH]〉1.03, anhydrous sodium sulfate has been used for binding the water, in an amount of [Na2SO4]anh./[H2O]≥0.2.
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  • 18
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 241-243 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Detectors ; Flame ionization detector ; History of chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary On the occasion of the 25-year anniversary of its invention, this article summarizes the events which led to the development of the flame ionization detector.
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  • 19
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Average molecular polarizability ; Retention index ; Polycyclic aromatic hydrocarbons
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Kováts retention indices of 10 polycyclic aromatic hydrocarbons were determined on SE-30, OV-101, SE-52, OV-7 and OV-17 stationary phases. A significant correlation has been found between the retention indices and the average molecular polarizabilities of the analyzed substances. Equations were derived for the direct determination of the average molecular polarizabilities from the retention index values. The influence of the temperature on this relationship is also indicated.
    Type of Medium: Electronic Resource
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  • 20
    Electronic Resource
    Electronic Resource
    Springer
    Chromatographia 17 (1983), S. 418-420 
    ISSN: 1612-1112
    Keywords: Separation of metal chelates ; Gas chromatography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A very good separation of the acetylacetonate of AL-(III), Cr(III) and Co(III) has been obtained by gas chromatography, on a column containing OV-17 silicone oil as the stationary phase.
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  • 21
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 4-10 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Ion mobility detector ; Plasma chromatography ; Selective detection ; Quantitative analysis ; Halogenated compounds ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ion mobility detector that has been specifically developed for interfacing with capillary gas chromatography is investigated in the negative ion mode. Like the electron capture detector, to which this instrument is closely related, the ion mobility detector shows an enhanced response to low molecular weight halogenated compounds when a small quantity of oxygen is doped into the make-up gas flow. Under O2 doping conditions, the device can operate in a reactant ion monitoring mode responding universally to compounds capable of capturing thermal electrons and in a tunable selective product ion mode providing increased selectivity over that achieved by the ECD. At an oxygen concentration of 0.5%, minimum detectable amounts as low as 600 femtograms have been realized for carbon tetrachloride. Selectivity of chloro- versus bromo- compounds is demonstrated using a mixture of p-dichlorobenzene and p-dibromobenzene.
    Additional Material: 7 Ill.
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  • 22
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 11-15 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; ECD ; Halocarbons in water, 0.1-10 ppb ; 0.5-2 μl injected on-column ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Interest in monitoring halogenated organics in drinking water and natural surface and ground water in the low ppb range continues to grow. There is a tendency to include still more volatile halocarbons, the trace determination of which is known to be rather demanding. This prompted us to re-examine the feasibility of large-volume direct aqueous injection onto capillary columns, coupled with ECD. A primary problem was to avoid simultaneous elution of water with halocarbons, since water suppresses the ground current of the ECD. The following measures contributed to the solution of this problem.Apolar, extremely inert, columns are required to elute water completely, and even before very light halocarbons. Their coatings have to be far thicker (≍ 5 mUm) than commonly employed thick films since they must permit isothermal analysis at a column temperature around 100°C in order to ensure rapid and complete elution of water. Finally, it is essential that sampling be carried out on-column for two reasons: diffusion of water vapor in the injector, resulting in delayed elution, is then eliminated, and peak distortion during splitless injection is avoided.Although we now know that persilylated columns with immobilized coatings withstand routine water injections, more longterm experience is needed to provide detailed recommendations for the handling of these columns.
    Additional Material: 2 Ill.
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  • 23
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 34-35 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Samples with varying water content ; Retention times correlated with water content ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 24
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 241-246 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary columns ; Cobalt-60 gamma radiation ; Immobilized phase ; Crosslinking ; Column activity ; Temperature Stability ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fused silica capillaries deactivated with D4 and coated with OV-1 were subjected to cobalt-60 gamma radiation in order to elucidate the effect of incident radiation on column performance. The chromatographic performance of these open tubular columns in which OV-1 was polymerized in situ was found to be dependent on the dosage of radiation and was evaluated before and after the irradiated columns were rinsed with solvent. Of the radiation dosages employed, 3 MRad produced superior chromatographic performance coupled with very favorable residual surface activity.
    Additional Material: 3 Ill.
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  • 25
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 247-254 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; Screening for basic drugs with retention indices differing by only four units ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Capillary columns offer the toxicologist several advantages over packed columns. We have presented a highly reproducible screening procedure based on the retention index system and have shown the use of capillary columns for routine quantitation. We are currently expanding the use of these columns in our laboratory and predict that they will be in routine use by most toxicologists in the near future.
    Additional Material: 9 Ill.
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  • 26
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 255-263 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass, fused silica ; Two-dimensional technique ; Residue analysis in food ; Organophosphorus pesticides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two-dimensional gas chromatography with two capillary columns of different polarity (SP 2100 and OV 225) is used for pesticide residue analysis in food samples. By means of “live chromatography” applying pneumatic switching technique according to Deans, unequivocal identification of 57 organophosphorus pesticides in food samples is achieved at trace concentrations. The instrument is equipped with only one injection port and one flame photometric detector. On-line data processing is very helpful, especially in calibration and checking the system's reliability with the multitude of test compounds. The complete pesticide residue analysis including clean-up of about six food samples can be completed by one person in 8 hours.
    Additional Material: 6 Ill.
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  • 27
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 273-274 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Solvent effect ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 28
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 317-319 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, fused silica ; Drug screening ; Fused silica capillary column ; Toxicology ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 29
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 436-440 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; Superox-4 pretreatment, deactivation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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  • 30
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 480-487 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Residue mixtures ; Inlet characteristics ; Injection procedure ; Repeatability ; Linearity ; Quantification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Residue mixtures of pesticides in foods which were difficult to separate by packed-column gas chromatography were determined by capillary gas chromatography and electron capture detection. Manual injections of sample and reference standard were made with a 10 μL syringe on a septum-enclosed, split/ splitless inlet system. Optimal peak height repeatability (± 3%( was achieved with three-μL injections which were made within time periods of four hours or less. The average linearity coefficient (slope( obtained for detector response as a function of solution concentration was 1.1.
    Additional Material: 6 Ill.
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  • 31
    Electronic Resource
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 497-500 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, fused silica ; On-column injection ; Solvent polarity ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 32
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 501-504 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Van Deemter curves ; Thick film columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 33
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 504-507 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Effluent splitting ; Polyimide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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  • 34
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 510-511 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Optically active compounds ; Determination of trace amounts ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 35
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 567-568 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Solvent effect ; Headspace analysis ; Trace analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 36
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 101-103 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; GC/MS ; Drugs of abuse ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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  • 37
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 133-139 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Advantages of very thick coatings ; Separation efficiency correlated with film thickness ; Preparation of columns with very thick coatings ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It has become common practice with capillary columns to call film thicknesses of 0.1 - 0.3 μm regular or standard, whereas 0.3 - 1.0 μm is considered to denote thick films. Consequently, films with thickness beyond 1μm (we have explored the range up to 8.0 μm) may be termed very thick. Increasing film thickness, at least to about 5 μm, brings important additionl advantages primarily in terms of loading capacity. Columns with very thick coatings may replace the traditional SCOT columns thanks to at least equivalent loading capacity combined with higher separation efficiency, and better stability characteristics. Additional advantages are increased retention, essential for the analysis of very volatile substances, and increased elution temperature, providing a basis for direct water injection.We observe that TZ (the separation number) drops to roughly 50% when the film thickness is increased by a factor of 300 from 0.025 to 8.0 μm, provided TZ is measured with a standard flow of hydrogen. The reduction is only 30% when the thick-film colums are run with individual optimization with nitrogen as a carrier gas. In contrast to standard columns, very thickly coated columns show slightly increased separation efficiency with nitrogen at drastically reduced flow rate. The HETP increases very slightly in the indicated range of flim thickness. This contradicts widespread theoretical expectations, which probably account for the fact that very thick coatings have so far been neglected. Since the preparation of very thick coatings involves some deviations from the standard procedure, complete and detailed instructions are given.
    Additional Material: 5 Ill.
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  • 38
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 153-155 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Immobilization of moderately polar phases ; Combination of surface bonding and crosslinking ; Vinyl groups in the support surface ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 39
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Automated analysis ; Solvent vapor ; Gas sampling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Solvent vapors in air may be measured with capillary gas chromatographic columns. By using large diameter columns and sample loops of approximately the same internal diameter, the column may be connected directly to the gas sampling valve. This approach eliminates the use of a splitter or cryogenic trapping and allows low levels to be measured. By operating the column at high velocity, column efficiency is sacrificed for increase in speed.
    Additional Material: 5 Ill.
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  • 40
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 232-235 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Inlets ; Solvent effect ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 41
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Dynamic versus static leaching ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is well known that removal of metal ions from the glass surface greatly improves both the thermal stability and the adsorption characteristics of glass capillary columns. Usually metal ions are removed from a glass surface by acid leaching; in particular, the static leaching procedure with hydrochloric acid is used very often for the preparation of glass capillary columns. This paper discusses the results of an investigation into dynamic leaching. Special attention is paid to those factors which affect the adsorption properties of the leached surface. The importance of the non-specific adsorptivity of the capillary surface due to changes of surface properties induced by the leaching process is pointed out.
    Additional Material: 7 Ill.
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  • 42
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 281-282 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Si-OR, bonded stationary phase ; Change of physical state ; Retention mechanism ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 43
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 292-299 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary columns ; GC/MS/DS ; Cryotrapping of organics ; Cryofocusing of organics ; Trace organic analysis ; Priority pollutants ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A 30 m, 0.25 mm ID, fused silica capillary column at temperatures from -60 to -100°C has been shown to be a quantitative trap for organic compounds with volatilities ranging from that of 1, 1 -dichloroethene that of chlorobenzene. This type of “whole column cryotrapping” provided sharp peaks (peak width approximately 4-7 seconds) for all compounds at a trapping temperature of -80°C and with high carrier gas pressures and linear velocities (30 psi and 110 cm/s, respectively). Whole column cryotrapping possesses great simplicity, chromatographic efficiency (no trapping loop connections), and a built-in indicator of quality assurance for trapping efficiency (i.e., peak shape). These advantages are extremely attractive and are indicative of the fact that the potential of this approach has not yet been fully appreciated.
    Additional Material: 4 Ill.
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  • 44
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    Journal of High Resolution Chromatography 6 (1983), S. 386-387 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; On column injection ; Movable injector ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 45
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 388-389 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary micro-packed columns ; Separation characteristics ; Application ; Separation of hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 46
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    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 444-445 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Open-tubular columns ; Reduced diameter ; High pressure ; Coating reservoir ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 47
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    Journal of High Resolution Chromatography 6 (1983), S. 448-450 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Solute focussing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 48
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    Journal of High Resolution Chromatography 6 (1983), S. 561-563 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary ; On-column injection ; Rotary valve ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 49
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    Journal of High Resolution Chromatography 6 (1983), S. 564-565 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; Splitless injection ; Trace analysis ; EPA phenols ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 50
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    Journal of High Resolution Chromatography 6 (1983), S. 36-37 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Cryogenic focusing ; On-column, pre-column trapping ; Volatile aroma compounds ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 51
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    Journal of High Resolution Chromatography 6 (1983), S. 42-44 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Mg(NO3)2 .6H2O as stationary phase ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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  • 52
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    Journal of High Resolution Chromatography 6 (1983), S. 60-63 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Cold silanization ; Medium polarity columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Silane-coupling agents, commonly used for fiberglass reinforced plastics (FRP), were applied for deactivation of silanol sites in glass capillary columns prior to coating with mediumpolarity phases such as Carbowax and Superox. The columns, prepared in a two-stage process in the case of glass (acidic leaching and drying, dynamic cold silanization followed by static coating with the phase) or a one stage process in the case of fused silica, gave the best results when deactivation and hence wettability were induced by glycidoxypropyltrimethoxy silane.
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  • 53
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    Journal of High Resolution Chromatography 6 (1983), S. 228-231 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Sample introduction ; Splitless injection ; On-column injection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 54
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    Journal of High Resolution Chromatography 6 (1983), S. 319-321 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Supercritical fluid chromatography ; Small diameter capillary columns ; Static coating at elevated temperature ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
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  • 55
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    Journal of High Resolution Chromatography 6 (1983), S. 328-332 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica (capillary) columns ; Bonded (cross-linked ) phases ; Hydrocarbon analysis ; Retention index data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
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  • 56
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    Journal of High Resolution Chromatography 6 (1983), S. 366-370 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary column ; Chiral phase ; Amino acid enantiomers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Heliflex Chirasil-Val, a modified form of the original Chirasil-Val phase coated on fused silica capillary, has been investigated with regard to its resolution efficiency and the separation profile for various enantiomeric derivatives of amino acid. The best results could be obtained with TFA-Et derivatives by reason of the relatively low column temperature required.
    Additional Material: 4 Ill.
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  • 57
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    Journal of High Resolution Chromatography 6 (1983), S. 390-391 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Dispersive interactions ; Inductive interactions ; Polycyclic aromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
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  • 58
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    Journal of High Resolution Chromatography 6 (1983), S. 422-426 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Stationary phase, polar ; DEGA ; Residue analysis of pesticides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polydiethylene glycol adipate (DEGA) has been successfully used as stationary phase for residue analysis by glass capillary gas chromatography. A specially stabilized version of the phase yields a good polar column which is stable up to 250°C when used in temperature programmed cycles. The paper lists 90 pesticides that have been successfully chromatographed in ng quantities on a DEGA column.
    Additional Material: 10 Ill.
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  • 59
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    Journal of High Resolution Chromatography 6 (1983), S. 442-443 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Cyclodextrin polymer beads ; Double retention mechanism ; Interaction energy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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  • 60
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    Journal of High Resolution Chromatography 6 (1983), S. 40-42 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Splitless Injection ; Drug analysis ; Concentration dependence of retention values ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 61
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    Journal of High Resolution Chromatography 6 (1983), S. 185-188 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Injection ; Inlets ; Volume overloading ; Concentration overloading ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 62
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Residue analysis ; Fenvalerate ; Fabric protectant ; Woolen cloth ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described for the determination of fenvalerate (cyano(3-phenoxyphenyl)methyl 4-chloro-α-(1-methylethyl)-benzeneacetate) residues on woolen cloth. The fenvalerate was Soxhlet-extracted from the treated fabric with acetone for four hours at a reflux rate of six solvent exchanges per hour. The fenvalerate residue was determined by gas-liquid chromatography with a flame ionization detector. The results were quantitated by comparing integrator counts obtained from extracts of treated samples with those obtained from known standards. The method was sensitive to 0.00054% fenvalerate by weight. Recoveries from fabric treated with 0.00054% to 0.215% averaged 94.8%. The response of the detector was linear over a 400-fold range of fenvalerate concentrations.
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  • 63
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    Journal of High Resolution Chromatography 6 (1983), S. 213-215 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; HPLC sample work-up ; Valeriana celtica L ; Essential oil ; Nepetalactone, isovaleric acid ; Feline attractant ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 64
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    Journal of High Resolution Chromatography 6 (1983), S. 269-272 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Retention indices ; Specific retention volumes ; n-Alkanes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The choice of stationary phase for gas chromatography is dictated by the nature of the analytes. Polarity and selectivity are known to play an important role. This paper suggests equations for calculation of specific retention volumes of any compounds from their retention indices.
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  • 65
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    Journal of High Resolution Chromatography 6 (1983), S. 279-281 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, glass ; Packed column ; Retention data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
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  • 66
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    Journal of High Resolution Chromatography 6 (1983), S. 392-393 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Hydrogen carrier gas ; Pt-Ir tubing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 67
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    Journal of High Resolution Chromatography 6 (1983), S. 507-509 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, glass ; GC/MS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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  • 68
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    Journal of High Resolution Chromatography 6 (1983), S. 661-665 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Injector systems ; On-column injection ; Liquid chromatography, HPLC ; Dibenzothiophene oxide and dioxide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical methods are described for identification and monitoring of the oxygenated metabolites of dibenzothiophene. Since such compounds are thermolabile, GC analysis is seen to be hardly feasible with conventional injectors such as all-glass moving needle or splitless injectors. Only on-column injection gives no degradation products. In addition, reversed-phase HPLC is particularly suitable for the analysis of the sulfone or sulfoxides of dibenzothiophenes.
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  • 69
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    Journal of High Resolution Chromatography 6 (1983), S. 595-604 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; GC/MS ; Pyrolysis GC ; Pyrolysis MS ; Headspace sampling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pyrolysis gas chromatography (P/GC) has been successful in differentiating coal tar pitches which are used in the manufacture of high temperature graphite materials [1,2]. In the present study, coal tar and petroleum pitches received from five suppliers were readily differentiated using three distinct methods of polymer analysis: dynamic headspace and pyrolysis gas chromatography mass spectrometry (DH/GC/MS and P/GC/MS, [3]), and pyrolysis mass spectrometry (P/MS, [4,5]). All of these methods are appropriate for the analysis and pattern recognition study of coal and petroleum products; however, methods which incorporate GC usually necessitate long analysis times and are subject to problems associated with gas chromatographic reproducibility (e.g. active sites [6], and nonconstant retention times). As a fingerprint analysis method, P/MS is rapid and ideally suited to computerized pattern recognition study of pitches due to the simple format of P/MS data (computer tabulation of normalized intensities versus masses); whereas, in the present study, the normalized peak area versus retention time date from DH/GC/MS and P/GC/MS analyses were not suitable for direct input to a computerized pattern recognition analysis program, (due to non-constant retention times and improper data format). One limitation is that P/MS does not provide positive identification of thermally evolved products (as can DH/GC/MS and P/GC/MS) due to the complexity of the spectra of a mixture of compounds produced by P/MS. Within the limits of the commercial instrumentation and computer programs used in this study, a combination of all three techniques provided the greatest capability for the differentiation of the five coal tar and petroleum based pitches studied.
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  • 70
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    Journal of High Resolution Chromatography 6 (1983), S. 623-624 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; On-column injection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 71
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    Journal of High Resolution Chromatography 6 (1983), S. 621-622 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Multiplex GC ; Vacancy chromatograms ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 72
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    Journal of High Resolution Chromatography 6 (1983), S. 680-682 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary column ; Split injector ; Herbicides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 73
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    Journal of High Resolution Chromatography 6 (1983), S. 684-685 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Post column trap ; Alumina ; Halocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 74
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    Journal of High Resolution Chromatography 6 (1983), S. 690-693 
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Selective on-column injection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 6 Ill.
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  • 75
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    Chromatographia 17 (1983), S. 269-284 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Liquid chromatography ; Phenols
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Gas and high-performance liquid chromatographic methods in the analysis of phenols are reviewed. Among the great number of phenolic compounds analyzed, alkylphenols, chlorophenols, dihydroxy- and trihydroxybenzenes and biphenols are chiefly considered. The advantages and drawbacks of the methods are discussed, quoting the most important work. Relationships between the structural characteristics of phenols, the stationary phase structure, the mobile phase composition and the retention data are treated. Typical examples of the conditions for GC and HPLC analysis are summarized in tables. The literature comprises over 270 references, most of them recent.
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  • 76
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    Springer
    Chromatographia 17 (1983), S. 421-425 
    ISSN: 1612-1112
    Keywords: Gas chromatography ; Purge and trap sampling ; Cryogenic focussing ; Water analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The most important operating parameters of a commercial purge and trap GC apparatus have been investigated. Band broadening problems arising from the slow desorption of compounds from the Tenax trap have been overcome by cryogenic focussing at the beginning of the column. Good results have been obtained with both packed and capillary columns. The sensitivity of the technique is sufficient to detect benzene in water at concentrations below 1μg kg−1 (1 ppb).
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  • 77
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    International Journal of Quantum Chemistry 23 (1983) 
    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
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  • 78
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    International Journal of Quantum Chemistry 23 (1983), S. 47-63 
    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 time evolution of harmonic oscillator coherent states (minimum uncertainty wave packet) | Ψμ located on regular and random von Neumann lattice points in phase space is analyzed for nonlinearly coupled anharmonic vibrational systems. The Henon-Heiles system is studied as an example. A quasiprobability measure \documentclass{article}\pagestyle{empty}\begin{document}$ \bar P_{\mu \mu '} $\end{document} is introduced to investigate the relative probabilities for the transition between phase space cells within a narrow energy range. The probability \documentclass{article}\pagestyle{empty}\begin{document}$ \bar P_{\mu \mu '} $\end{document}, as well as the information entropy Sμ, is studied as a function of energy. A smooth transition from regular to chaotic motion is found indicated by a change of the fluctuations of these quantities as a function of energy.
    Additional Material: 10 Ill.
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  • 79
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    International Journal of Quantum Chemistry 23 (1983), S. 85-89 
    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 idempotent density matrix in which the orbitals are expanded in Bloch sums is used in the density matrix equation for ρ1(1,1′) to obtain an equation appropriate for a crystal. The general equation is presented as well as its simplification for the single-cell approximation and the nearest-neighbor approximation.
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  • 80
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    International Journal of Quantum Chemistry 23 (1983), S. 91-98 
    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 self-consistent field (SCF) equations for many-electron systems, suitable within the complex-coordinate method, are derived. The formulation is based on a general bivariational theorem for non-Hermitian operators, with an emphasis on the analytic structure invoked by the complex dilation of the total Hamiltonian. The dilation structure of the resulting SCF equations is stressed and the concomitant analytical properties are discussed. The solutions are classified with respect to these properties, and interpreted in terms of a general form of the symmetry dilemma. The role of the dilated SCF equations for resonance calculations is discussed.
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  • 81
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    International Journal of Quantum Chemistry 23 (1983), S. 185-194 
    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 chemical potential μ, as it appears in density functional theory, is examined extensively for harmonically interacting spin-½ fermions in three dimensions. For this system the energy and chemical potential are discontinuous functions of the particle number if the most straightforward equation is used to define the energy for a noninteger particle number.
    Additional Material: 4 Ill.
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  • 82
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    International Journal of Quantum Chemistry 23 (1983), S. 127-133 
    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 nature of the correlation function G(1,2) appearing in the definition of the reduced first order density operator γ′(1,2) = ρ(1)1/2ρ(2)1/2G(1,2) is analyzed. It is shown that when G(1,2) is expanded in terms of plane waves in the context of a single-determinant approximation to the wave function, the correction to the Weizsacker term in the kinetic energy density expression is the Thomas-Fermi term.
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  • 83
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    International Journal of Quantum Chemistry 23 (1983), S. 99-113 
    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: Hilbert space may be regarded as a convenient standard approximation by interpolation and extrapolation to a unitary space, in general decomposable into a sum of semisimple spaces. In the limit we expect a particle theory expanded in powers of h according to the number of interacting particles. In the classical limit h tending to zero, phase space, with equations of motion reducible to Hamiltonian form, replaces Hilbert space. The modification of states by observing them is taken care of by considering probability distributions of petty ensembles. If the equations for any single observer can be made autonomous by replacing empirical time by universal time with an arrow we have a causal system. We then obtain the relation between probability and negentropy required for the second law of thermodynamics. An approximate Newtonian theory provides proximate particles with internal and external variables and admits the Poincaré group. For the internal variables we have approximately the Breit interaction. For the external variables we have equivalence for observers of the homogeneous Lorentz group of relativity. We introduce grand ensembles of ultimate particles, and nebulae as proximate particles in the large. We assume the Einstein principle of equivalence for the ten parameter set of observers suggested by relativity and suppose the second law of thermodynamics holds for each observer. The Einstein law of gravitation follows in classical theory to the order of the reciprocal of the large constant, in general with positive natural curvature as well as that corresponding to mass. Replacing particle interactions by fields we include them in classical theory.
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  • 84
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    International Journal of Quantum Chemistry 23 (1983), S. 147-167 
    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: Different methods for the calculation of the electron correlation contribution to atomic and molecular properties are analyzed and evaluated. The methods based on the self-consistent solution of the external perturbation problem are shown to offer several formal and computational advantages. The analysis of the correlation perturbation series for properties of many-electron systems indicates the importance of the appropriate treatment of unlinked diagrammatic contributions. In particular, the standard limited configuration interaction scheme based on single and double substitutions in the reference function may significantly suffer from the erratic treatment of unlinked clusters and needs to be corrected appropriately. The basis set choice for the calculation of highly accurate values of properties is also discussed. In order to circumvent the dimensionality problem the use of basis sets with explicit dependence on the external perturbation strength is recommended and methods for their choice and optimization are presented. A particular attention is paid to the many-body perturbation theory involving singly and doubly substituted intermediate states and based on the coupled Hartree-Fock solution for the one-electron perturbation problem. Different computational aspects of this method are discussed and compared with other techniques currently in use.
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  • 85
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    International Journal of Quantum Chemistry 23 (1983), S. 437-446 
    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 electronic structure calculations are reported for five electronic states of the methylene amidogen radical. Structure parameters for the ground electronic state are predicted by RHF and D-MBPT (4) calculations. Vertical excitation energies were determined using four different theoretical chemical models: complete active space (CAS) MCSCF, CAS/MCSCF plus singles and doubles Cl, fourth-order many-body perturbation theory SDQ-MBPT(4), and coupled-cluster theory.
    Additional Material: 1 Ill.
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  • 86
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    International Journal of Quantum Chemistry 23 (1983), S. 473-476 
    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: For a double well potential, the Smoluchowski equation including a multiplicative noise is solved by a method that depends on a continued fraction expansion. The relation between the rate of escape over the barrier and a noise parameter is discussed. The method of solution used, being applicable to both short and long time scales, may be useful for the study of certain types of incubation times observed in chemical reactions.
    Additional Material: 2 Ill.
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  • 87
    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: Correlation corrections to coupled Hartree-Fock (CHF) static dipole polarizabilities and dipole moment of the HF molecule are calculated using third-order Rayleigh-Schrödinger perturbation theory with Møller-Plesset partitioning (RSMP) in a finite-field procedure. Computations are also made for the dipole moment and polarizability derivatives at the equilibrium internuclear separation. Three different basis sets using contracted Gaussian orbitals augmented by field-induced diffuse polarization functions have been employed to investigate the nature of variation of the properties under study, and the importance of field-induced diffuse polarization functions is discussed. [2/1] Padé approximants are used to accelerate the convergence of the properties. The correlated dipole moment and polarizability values are in excellent agreement with the existing theoretical and experimental values. The dipole moment derivative is in perfect agreement with the existing correlated value. However, the polarizability derivatives at SCF and correlated levels differ appreciably from the existing SCF values and represent as improvement.
    Additional Material: 2 Ill.
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  • 88
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    International Journal of Quantum Chemistry 23 (1983), S. 491-495 
    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 interaction energies of proton with ethylene and substituted ethylenes in a positive bridged ion have been calculated by ab initio MO method with STO-3G basis set, and the energies were further decomposed according to decomposition scheme proposed by Kitaura and Morokuma [Int. J. Quantum Chem. 10, 325 (1976)].
    Additional Material: 5 Ill.
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  • 89
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    International Journal of Quantum Chemistry 23 (1983), S. 517-533 
    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: Consequences of the twisting motion around the C=C bond of butadiene and around C=C, C=N, and C—C bonds of the small unprotonated Schiff base (allylideneimine) on low-lying singlet and triplet states have been investigated employing large scale CI treatments. Characterization of the important features of the electronic wave functions in terms of VB-like ionic and covalent contributions in different twist intervals has been carried out. Importance of the zwitterionic singlet states with large charge separation in two different parts of molecule attached to the relaxed bond versus low-lying covalent excited state has been discussed. Photochemical implications of different minima on the energy hypersurfaces of the excited states with different features of electronic wave functions have been proposed.
    Additional Material: 5 Ill.
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  • 90
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    International Journal of Quantum Chemistry 23 (1983), S. 567-575 
    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: Different methods proposed for taking into account the momentum transfer in electron capture collisions are reviewed. Exact one-electron two-Coulomb-center molecular wave functions are considered for studying fully stripped ions-hydrogen atom collisions. The semiclassical impact parameter treatment is used, since it is well adapted to the keV/amu energy range investigated.
    Additional Material: 4 Ill.
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  • 91
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    International Journal of Quantum Chemistry 23 (1983), S. 613-623 
    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: “Full CI” energy extrapolation techniques for use with MRDCI (or MCSCF-CI) wave function calculations are illustrated for (H2)2 which is “pathological” [C. F. Jackels and I. Shavitt, Theor. Chim Acta 58, 81 (1981)]. Our analysis suggests that this extrapolation should be fundamentally more reliable than cluster correction formula results, through the application of a double internal consistency scaling of systematic error estimates, despite explicit treatment of only a small fraction of the configuration list of a full CI. The results of extrapolation suggest that the van der Waals interaction for H2-H2 at R = 6.5a0 in the planar T configuration is less than 200 μH greater than our semiempirical estimate for this interaction strength. Although the role played by the limited basis (80 functions) is not assessed by the present calculations, it appears possible that absolute errors from extrapolation from 16255 SAF results to estimate the full CI value (912464 SAF's) are as small as 0.5 kJ/mol.
    Additional Material: 2 Ill.
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  • 92
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    International Journal of Quantum Chemistry 23 (1983), S. 653-662 
    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 shifts in ionization energies which occur when a molecule is incorporated as an asymmetric dimer or in an intermolecular complex are analyzed theoretically. MO—SCF calculations with 4-31G basis sets were performed on closed- and open-shell states of (HF)2, H2O·HF, and their valence-hole ions, as well as on the heterodimers incorporating the higher homologues CH3F, CH3OH, and (CH3)2O. The analysis concerns the influence of electrostatic, polarization, and charge transfer effects associated with complexation on the initial molecular state of each monomer system, as well as monomer-dimer differences in the electronic relaxation mechanism considered as a final state effect in the ionization process. The calculated ionization energy shifts which agree well with the experimental data available for (CH3)2O·HF, show that the shifts are dominated by electrostatic effects, but some effects arising from differences in molecular size and electric polarizability of the monomers can be discerned.
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  • 93
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    International Journal of Quantum Chemistry 23 (1983), S. 739-751 
    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: Proton transfers in a number of systems are investigated using ab initio molecular orbital methods. Calculations are carried out with several different basis sets ranging in size from 4-31G to 6-311G**. Electron correlation is included using Møller-Plesset (MP) perturbation theory to second and third orders. Enlargements of the basis set invariably lead to higher energy barriers to proton transfer, while substantial reductions result from inclusion of correlation effects. Application to (HOHOH)- of third-order MP theory with a triple-valence basis set augmented by polarization functions on oxygens and the central proton, denoted MP3/6-311G*(*), leads to excellent agreement with the results of Roos et al. whose calculations involved an extensive CI treatment with a large basis set. For equivalent hydrogen bond lengths, the transfer barrier in the cation (H2OHOH2)+ is nearly identical to that for the (HOHOH)- anion while the barrier in (H3NHNH3)+ is somewhat smaller. The reduction of the SCF barrier height resulting from inclusion of correlation is greater for (O2H3)- than for the above cations. The lowest energy structure of (O2H5)+ contains a symmetric hydrogen bond in which the proton is located midway between the two oxygens whereas asymmetric H bonds are found in the equilibrium geometries of (N2H7)+ and (S2H5)+. The difference in energy between the symmetric and asymmetric configurations of (O2H3)- is extremely small.
    Additional Material: 2 Ill.
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  • 94
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    International Journal of Quantum Chemistry 23 (1983), S. 779-787 
    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 this work, the simplest basis function on hyperspherical coordinates with an optimization parameter is used to construct the characteristic function for a system of electrically charged particles. The first three coefficients of the serial expansion of the characteristic function in powers of eigenvalue parameter are evaluated in terms of well-known functions. The construction of a Padé table for this expansion with the aid of these coefficients, a theoretical discussion, the optimization of the exponential parameter, evaluation of ground state energies for certain systems, and finally comparison of accuracy increments due to optimization for several systems complete the work.
    Additional Material: 1 Tab.
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  • 95
    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 coupled-cluster single and double excitation model (CCSD) is applied to an energy path for the insertion of Be into H2 and compared to the full configuration interaction (FCI) and full valence-multiconfiguration self-consistent field (FV-MCSCF) results. This model problem is a severe test of a single-reference-function correlated method since two configurations are heavily weighted in the FCI description. CCSD is demonstrated to describe the FCI results using a single reference function which, however, changes orbital characteristics along the sampling path. In this case CCSD gives excellent agreement with the FCI results.
    Additional Material: 3 Ill.
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  • 96
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    International Journal of Quantum Chemistry 23 (1983), S. 875-886 
    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 valence-shell vertical ionization potentials of Cl2 were calculated by perturbation corrections to the Koopmans theorem using a traditional effective core potential based on a Phillips-Kleinman derivation and an improved effective core potential obtained by Christiansen, Lee, and Pitzer. Comparison of the results with an all-electron calculation demonstrated the reliability of the Christiansen-Lee-Pitzer effective core potential, which was then used to compute the vertical ionization potentials of ClN3 and ClNCO. The results shed new light in the interpretation of the photoelectron spectra of these molecules.
    Additional Material: 3 Ill.
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  • 97
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    International Journal of Quantum Chemistry 23 (1983), S. 855-863 
    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: Theoretical models for reductive elimination from transition metal containing molecules have been studied using large scale contracted CI calculations. Four different models were treated, namely, NiH2, PdH2, Ni(CH3)2, and Pd(H2O)2H2, in order to study the effects of adding ligands, exchanging hydrogens with methyl groups, and comparing nickel and palladium. The most interesting result already appeared for the simplest system NiH2. A closed-shell-type 1A1 state with a small bond angle of only 57° is bound compared to Ni and H2 with only a very small barrier for formation. The bond distance is short, shorter than in NiH, and the d orbitals are strongly involved in the binding. The hydrogen atoms bind both to nickel and to each other. With methyl groups rather than hydrogens, this double sided bonding situation is destroyed and Ni(CH3)2 has a negative binding energy with the carbon bonds pointing towards nickel. For PdH2 only a weakly bound complex between an essentially unchanged H2 and Pd was found. The bond distance is very long. Adding H2O ligands to Pd shortens the bond distance and significantly opens up the bond angle. The methods used in the investigation and the chemical implications of the results are discussed.
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  • 98
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    International Journal of Quantum Chemistry 23 (1983), S. 945-952 
    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 title complex is considered a model for the interaction of catecholamine-type ligands with anionogenic sites of receptors. It is usually assumed that the ligands interact in the protonated form, but there is no direct evidence of this. Model computations of proton transfer processes should contribute to the elucidation of this important problem. As a first step in this direction we have made computations in the STO-4G base of the interaction energies, molecular electrostatic potentials, the proton potential curves, and the Mulliken population for three different arrangements of the acid and base molecules. Proton potential functions have also been computed for the complexes with two water molecules attached to the acid. The deeper potential well is nearer to the carboxylic oxygen in all cases examined.
    Additional Material: 5 Ill.
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  • 99
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    International Journal of Quantum Chemistry 23 (1983), S. 959-971 
    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 linear, quadratic, and cubic response of a multiconfigurational Hartree-Fock state to a time independent one-electron perturbation has been derived. A comparison between the exact response functions as obtained from Rayleigh-Schrödinger perturbation theory and the multiconfigurational Hartree-Fock response functions allows a identification of matrix elements of the perturbation operator between the ground and excited states and between excited states. We discuss some ambiguities which result from such an identification.
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  • 100
    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: Hartree-Bogoliubov-Valatin (HBV) theory may be implemented with Lipkin Hamiltonians to obtain self-consistent BCS wave functions which describe bond formation and dissociation. These wave functions are in turn vacuua for Nambu's representation of Feynman-Dyson-Goldstone diagrammatic perturbation theory, and hence provide suitable references for the many-body treatment of correlation. Exact SCF solutions of the HBV equations are equivalent to special even-replacement MC-SCF solutions. The latter are similar to generalized valence bond theory, and require one Fock operator for each one-particle shell. The commutative coupling case of HBV theory is realized when the number-conserving renormalized one-body and number-nonconserving pairing operators commute. In this case, a set of orbital equations which involves a single Fock operator may be solved. Since this could prove to be a significant simplification for large systems, the commutative coupling and exact solutions are compared here for the fragmentation of H2 and F2. Results suggest that commutative coupling orbitals will be useful for the aforementioned many-body theory.
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