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  • 1980-1984
  • 1970-1974  (424)
  • 1972  (424)
  • Analytical Chemistry and Spectroscopy  (332)
  • Computational Chemistry and Molecular Modeling  (92)
  • Nuclear reactions
Material
Years
  • 1980-1984
  • 1970-1974  (424)
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 33-37 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of the seven isomeric methylindoles were recorded and the [metastable ion]/[daughter ion] ratios for the reactions m/e 130 → m/e 103 and m/e 103 → m/e 77 have been obtained. The ratios indicate that the decomposing [M  -  1] ions (m/e 130) from the 4, 5, 6 and 7 isomers are energetically similar as are the [M  -  1] ions from the 2 and 3 isomers. The results observed for the m/e → 103 m/e 77 reaction showed that the decomposing m/e 103 ions from the 2, 3, 4, 5, 6 and 7 isomers all have the same energy distribution. N-Methylindole gave ratios which were similar to the 4 to 7 isomers at 70eV but different at 20 eV. The ion kinetic energy (IKE) spectra of all the isomeric methylindoles were also obtained and the results compared with the data obtained from the [metastable ion]/[daughter ion] approach. The results from the IKE spectra indicated that the energy distributions of the [M  -  1] and [(M  -  1)  -  HCN] ions from 1-methylindole and the [(M  -  1)  -  HCN] ions from 2-methylindole could readily be distinguished from other isomers whose [metastable ion]/[daughter ion] ratios were similar. Thus by using both techniques certain ambiguities can be resolved.
    Additional Material: 1 Ill.
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  • 2
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Complete low resolution mass spectra and some high resolution data are presented and discussed for a series of naturally occurring 14β-hydroxy bufadienolides (toad venoms) and their derivatives, but excluding compounds with a 14β,15β-epoxy group. The bufadienolides employed were bufalin, bufotalin, gamabufotalin, telocinobufagin, arenobufagin, 3β-acetoxybufotalien, 3β-acetoxyhellebrigenin, 3β-acetoxybufalin, 3-ketobufalin, 14-anhydrobufalin, 3β-acetoxy-15-ketobufalin and 15α-hydroxybufalin. The relatively unsaturated 2-pyrone functionality at C-17β has been used as an integral label to distinguish (from elemental composition data) ions containing it, from those coming from other parts of the molecule that do not. Structural ‘ion types’ are proposed to interpret this spectral data, and the prognosis for structure elucidation of other bufadienolides by high resolution mass spectrometry appears good.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 1-8 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mass spectrometry can be used for amino acid sequence determination in β-lysine-containing peptides and for the identification of α- and β-lysine residues in peptides, as well as for amide bond type determination in β-lysine peptides. The peptide bond in streptothricin D is shown to be formed through the participation of an ε-amino group of the L-β-lysine residue.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 39-45 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of a number of methyl- and phenylthiohydantoin amino acid derivatives have been obtained. The major metastable transitions occurring in the mass spectra of these derivatives have been identified and measured. The major fragmentation pathways associated with the metastable transitions have been outlined and are discussed for each group of compounds. Inspection of the metastable data has shown that there is at least one unique metastable transition occurring for each thiohydantoin derivative which may be used to uniquely identify that derivative in the presence of a mixture of thiohydantoin derivatives obtained from the Edman degradation of a peptide or protein. The use of metastable ions to uniquely identify thiohydantoin derivatives in mixtures has proven useful in the identification of the MTH and PTH derivatives of glycine whose molecular ions are not unique and for resolving such ambiguities as occur for example in the mixture of leucine and isoleucine.
    Additional Material: 2 Tab.
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  • 5
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of several perfluoroaromatic nitrogen compounds, including primary and secondary amines, diamines, nitriles, hydrazines, azines and azo compounds, are presented. Fragmentation patterns of these compounds are described and the data are discussed in terms of comparisons amongst perfluoroaromatic nitrogen compounds, and with reference to the hydrogen substituted analogs, or to oxygen and sulfur analogs of a particular compound.
    Additional Material: 7 Tab.
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  • 6
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972) 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 151-166 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron-impact induced fragmentation of staphylomycin S (I) and related cyclodepsipeptides (II to V) is mainly initiated by elimination of an azomethin molecule (R—CH=N—R′), i.e. 1,2-dehydro-4-oxopiperidine for I and II, 1,2-dehydro-4-hydroxy-piperidine for III and IV, and an unknown hydroxy-1,2-dehydro-4-oxopiperidine for VI. Cyclic imino acids, e.g. a pipecolic acid derivative for I to IV and 4-hydroxyproline for etamycin (IX) preferentially trigger this reaction. Clearcut evidence for the amino acid sequence is given by the mass spectra of the linear peptides obtained from I, V and IX by alkaline hydrolysis of the lactone function and esterification of the carboxy group.
    Additional Material: 9 Ill.
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  • 8
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Charge exchange and electron-impact induced cleavages of some N-phenyl benzamides, phenyl benzoates and benzophenones are reported. The data obtained appear to be consistent with energy being lost from ions by photon emission or stored in isolated states of the molecular ions.
    Additional Material: 8 Tab.
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  • 9
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972) 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 10
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: It is shown that in general it is not possible to differentiate between diphenyl methane derivatives (and compounds of analogous structure) substituted in o-position to the CH2-bridge and those carrying an m- or p-substituent by resorting solely to the ‘ortho-effect’ of the former. A rationale for this apparent anomaly is given.
    Notes: Es ist i.a. nicht möglich, zwischen Diphenylmethan-Derivaten (und analogen Verbindungen), die in o-Stellung zur CH2-Brücke substituiert sind, und inren m- und P-Isomeren nur auf Grund des ‘ortho-Effektes’ zu unterscheiden. Eine Erklärung für dieses scheinbar anomale Verhalten wird gegeben.
    Additional Material: 1 Tab.
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  • 11
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 293-300 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectral fragmentations of several naturally-occurring 3,4-dialkoxy furocoumarins from the Halfordia species and their nor-derivatives have been studied using deuterium labelling and metastable analysis. Halfordin (I), isohalfordin (VI) and halkendin (X) show a common major breakdown pathway involving initial loss of a methyl radical from the 3-methoxy group followed by expulsion of CO, then loss of C2H3O, the latter fragment containing the methyl group from the 4-position.
    Additional Material: 8 Ill.
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  • 12
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 341-343 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
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  • 13
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The mass spectrum of N,N′,N″-triacetyl spermidine (I) is characterised by signals at m/e 143, 157 and 169. The degradation reactions which lead to the corresponding ions cannot be explained by known sequences. By examination of the mass spectra of derivatives of I, fragmentation mechanisms have been deduced.It is interesting to note that it is mainly the 1,3-diamino propane part of the spermidine molecule which participates in the mass spectral degradation to give the previously mentioned, characteristic ions.The two tertiary nitrogen atoms of the diamino propane part are the main promoters of these fragmentation reactions, as can be seen Schemes 2 to 7. Hence the mode of mass spectral degradation of the trifunctional spermidine derivative proceeds in a similar way to that of the bifunctional alkanes.
    Notes: Das Massenspektrum von N,N′,N″-Triacetylspermidin (I) zeichnet sich durch charakteristische Signale bei m/e 143, 157 und 169 aus. De Reaktionen, die zu den entsprecenden Ionen führen, lassen sich nicht durch Anweding einfacher Fragmentierungsreaktionen erklären. Auf der Bzasis der Massenspektren deuterierter Derivate von I werden Fragmentierungsmechanismen vorgeschlagen. Interessanterweise ist hauptsächlich der 1, 3-Diaminopropan-Teil und weiniger der 1, 4-Diamino-butan-Teil (Putrescin) des Spermidin-Moleküls an den Abbaureaktionen zu den erwänten Ionen beteilligt. Die beiden teriären Sticktoffatome des Diaminopropanteiles sind im wesentlichen die Promotoren der Fragmentierung, wie aus den Schematatas 2 bis 7 hervorgeht. Dieser Verlauf des massenspektrometrischen Zerfalls des trifunktionellen Spermidin-Derivates verläuft ser ähnlich dem Zerfall bifunktioneller Alkane.
    Additional Material: 5 Ill.
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  • 14
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 425-427 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of two silanes and two cyclic siloxanes of the general formulae HSi(CH3)2-C6H4—(CF2)n—C6H4(CH3)2SiH and (n = 2 and 3) are reported and discussed. Although some major differences are apparent between the spectra of the two silanes, the fragmentation patterns of the cyclic siloxanes are largely identical.
    Additional Material: 1 Tab.
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  • 15
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 549-557 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The fragmentation mechanisms of the six isomeric cyclohexene-1,2-dicarboxylic acids are discussed. Only the 1-cyclohexene acid, by virtue of the major sequential losses of H2O and CO2 from the molecular ion, is readily distinguishable from its isomers, all of whose mass spectra are closely similar. In contrast to cis and trans cyclohexane-1,2-dicarboxylic acids, whose mass spectra were markedly different, the cis and trans cyclohexene-1,2-dicarboxylic acids fragment in a similar fashion. The mass spectra of 1-cyclopentene-1,2-dicarboxylic acid and 1-cyclobutene-1,2-dicarboxylic acid also exhibit a strong carboxyl-carboxyl interaction; the fragmentation behaviour of the 1-cyclopenteneacid is, however, more complex than that of the 1-cyclohexene and 1-cyclobutene acids.
    Additional Material: 4 Ill.
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  • 16
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 601-601 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 17
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Complete low resolution mass spectra and high resolution data for selected important peaks are presented and discussed for a series of naturally occurring 14β, 15β-epoxybufadienolides (toad poisons) and their derivatives. The compounds examined were resibufogenin, marinobufagin, cinobufagin, desacetylcinobufagin, cinobufotalin, desacetylcinobufotalin and resibufagin, and the derivatives were 11α-hydroxyresibufogenin, 3β-acetoxymarinobufagin, 3-ketocinobufagin, 3β-acetoxy-16β-desacetylcinobufagin, 3β-acetoxy-16-ketocinobufagin, resibufaginol, 14α-artebufogenin and 3β-suberyloxyresibufogenin methyl ester. The relatively unsaturated 2-pyrone group of C-17β has been used as an integral label to distinguish (from elemental composition data) ions containing it from those arising in other parts of the molecule that do not, and the spectra are interpreted in terms of structural ‘ion types’.
    Additional Material: 15 Ill.
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  • 18
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Mass spectra of some 1,3-cyclopentanediones and 1,2,4-cyclopentanetriones, related to compounds encountered in the chemistry of hops bitter constituents have been determined. Methyl substituted compounds mostly show ring degradation, while for longer alkyl groups and acyl groups, fragmentations in the side chain carry most of the total ionization. When both alkyl (〉 2C) and acyl substituents are present, fragmentations in the alkyl group always occur before those in the acyl side chain. The observed degradation processes are useful for the interpretation of the spectra of hop bitter acids and derived products.
    Additional Material: 9 Ill.
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  • 19
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 949-952 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of dimethyl ketal derivatives of cyclohexanone and the 2-, 3- and 4-methylcyclohexanones are discussed relative to their usefulness in indicating the point of alkyl substitution. Major fragments in the spectra (m/e 101 and m/e 115) arise by α-cleavage, hydrogen rearrangement and further cleavage to give even-electron species. The spectra yield structural information equivalent to that obtained from the corresponding ethylene ketals. The ease of preparation of dimethyl ketals and the mildness of reaction conditions relative to ethylene ketals warrant further exploitation of dimethyl ketals as fragmentation-directing derivatives in mass spectrometry.
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  • 20
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 953-962 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of the trimethylsilyl derivatives of several steroids containing a 16-hydroxy function are presented. The mechanisms giving rise to various characteristic fragment ions were investigated with the aid of deuterium and 18O-labeling.
    Additional Material: 4 Ill.
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  • 21
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 991-1001 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The preparation and the mass spectra of the trimethylsilyl ethers of six hydroxyporphyrins are reported. In every case the side chain bearing the ether grouping is the most labile on electron-impact and exhibits characteristic ‘benzylic’ cleavage. The presence of a metastable peak allows a definite identification of this cleavage to be made.
    Additional Material: 1 Ill.
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  • 22
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 909-916 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fragmentation of the dimethylsilyl (DMS) derivative of methyl 12-hydroxyoctadecanoate is found to be closely analogous to that of the previously studied trimethylsilyl (TMS) derivative, including migration of the silyl substituent from C-12 to the ester carboxyl function. besides establishing comparable migratory aptitudes of the TMS and DMS substituents, details of several other processes were revealed by use of deuterium labelling of selected positions and compared with related fragmentation of simple long-chain alcanoic esters.
    Additional Material: 4 Ill.
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  • 23
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 24
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 963-970 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ratio [M — D]/{[M-D] + [M — H]} in the 70 eV mass spectra of six deuterated 3-methylthiophenes has been determined. From these values the mole fractions of the molecular ions that lose hydrogen atoms specifically from the various positions of the molecule were calculated, as well as the mole fraction in which the hydrogen atoms are fully scrambled before hydrogen elimination. It appears that hydrogen atoms are mainly lost from a fully scrambled [C5H6S]+· ion and from the α-position of the original molecular ion. A deuterium isotope effect of 1·60 to 1·72 was calculated for the hydrogen elimination. The reaction was also studied at low electron energies. In order to determine the degree of scrambling in the [C5H5S]+ ions, some decomposition reactions of this ion were investigated.
    Additional Material: 5 Tab.
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  • 25
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 1003-1009 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A study of the [M — methyl]+ ion in the mass spectra of ring-deuterated tri- and tetramethylbenzenes has confirmed the partial randomisation of hydrogen and deuterium atoms observed by other workers. The results can be explained by postulating randomisation of the peripheral entities, followed by several cycles of ring expansion and contraction, prior to fragmentation.
    Additional Material: 6 Tab.
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  • 26
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 1347-1351 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron-impact induced fragmentation of 3,5-diphenyl-1,2,4-oxadiazole has been investigated by labelling experiments, defocused metastable ion detections and high resolution mass measurements. The main fragmentation process suggests heterocyclic cleavage at the 1 to 5 and 3 to 4 bonds confirming our previous interpretation. The structure of the major fragment ion [C7H5NO]+· has been interpreted as being represented by the isomeric benzonitrile oxide and phenylisocyanate structures, the latter isomerising irreversibly from the former. The benzonitrile oxide structure is consistent with [C7H5NO]+· formation by cleavage of the 1 to 5 and 3 to 4 bonds.
    Additional Material: 4 Ill.
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  • 27
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Elimination of ketene from the molecular ion of p-chloroacetanilide takes place via a 4-membered transition state, as evidenced by deuterium isotope effects on competing metastable transitions.
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  • 28
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 273-282 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ion kinetic energy (IKE) spectra of pyrazine, pyrimidine, pyridazine, pyrazine-d4, pyrimidine-d4 and pyridazine-d4 have shown that these compounds can more readily be distinguished on the basis of IKE spectra than mass spectra. Studies of the fragmentation of various doublycharged ions have given information about the localization of charge on the heteroatoms and on the structures of the ions themselves. Transition states from which fragmentation occurs for doublycharged ions with loss of either [H]+ or [D]+ have shown large differences of the order 1 Å between the intercharge distances in the two cases.
    Additional Material: 3 Ill.
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  • 29
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. i 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: No Abstracts.
    Type of Medium: Electronic Resource
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  • 30
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 345-346 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectra of cyclic fluoroethers of the general formula (n = 1 to 4) are reported and discussed. Although these spectra show many similar features, those for which n = 3 and 4 contain intense peaks at m/e 63 which are only of relatively low intensity in the spectra of the other two.A similarity between the electron-impact and thermal fragmentation patterns of these compounds is noted.
    Additional Material: 1 Tab.
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  • 31
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 6 (1972), S. 349-366 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The results of a mass spectrometric analysis of the series C6Cl6; C6Cl5F; 1,3-F2C6Cl4; 1,3,5-F3C6Cl3; 1,2,3,5-F4C6Cl2; C6F5Cl; C6F6 obtained by successive replacements of chlorine atoms by fluorine atoms, starting with hexachlorobenzene, are presented. Similarly the corresponding series of perfluorochloropyridines are examined. The sequences of degradation observed are quite regular in both series, and correspond to possible simple mechanisms often confirmed by the observations of the corresponding metastable ions.
    Notes: Nous présentons ici les résultats de l'analyse en spectrométrie de maasse des séries C6Cl6; C6Cl5F; 1,3-F4C6Cl2; C6F5Cl; C6F6 obstenues par remplacvement successif des atomes de chlore par des atomes de flour, à partir de l'hexachlorobenzène. De měme, la série correspondante des perchloroflouropyridines est analysée. Les séquences de dégradations observées sont trés réguliéres dans les deux séries, et sont interprétables par des schémas simples, souvent confirmés par l'observation des pics métastables correspondents.
    Additional Material: 13 Ill.
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  • 32
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The expulsion of CH3· from the [M — C2H4]+· ion of butyrophenone occurs with loss of a ring hydrogen and the methylene group as evidenced by deuterium labeling and metastable transitions.
    Type of Medium: Electronic Resource
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  • 33
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    International Journal of Quantum Chemistry 6 (1972), S. 57-81 
    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 molecular-electronic structure of the metal phthalocyanines (Fe, Co, Ni and Cu) has been determined by the molecular orbital treatment. Coulomb integrals of the metal atom occurring in the secular determinants have been approximated equivalent to the valence state ionization energy (VSIE) of a metal orbital for a particular charge configuration. The calculated π-electron charge densities have been found to be higher on the nitrogen atoms as compared to the other atoms in the molecule. This is in agreement with the e.s.r. studies of the metal phthalocyanines. To test the correctness of the molecular orbital calculations, the π-π* transitions (14,000 cm-1 - 30000 cm-1), d-d* transitions (20000 cm-1 - 60000 cm-1) and charge transfer transitions (15000 cm -1 - 30000 cm-1) have been calculated in the metal phthalocyanine molecules. The calculated frequencies have been compared with the observed ones and found in fair agreement.
    Additional Material: 4 Ill.
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  • 34
    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 separated pair calculation of the electronic structure of the Li2O molecule is described. Rather extensive calculations were made of the potential surface for symmetric configurations of Li2O using a double zeta Slater orbital basis. A linear configuration with LiO bond length of 1.71 Å is found to be most stable. The electron distribution and correlation effects are discussed.
    Additional Material: 7 Ill.
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  • 35
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    International Journal of Quantum Chemistry 6 (1972), S. 347-352 
    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 expansion is given for the inverse interelectronic distance in terms of the coordinates of the two electrons. The terms in the expansion contain the coordinates of the first electron with respect to two centers A, B and those of the second electron with respect to two centers C, D.
    Additional Material: 1 Ill.
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  • 36
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    International Journal of Quantum Chemistry 6 (1972), S. 47-55 
    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: π-electron SCF-MO theory in its variable electronegativity formalism has been applied to some monosubstituted benzenes. Calculated charge densities and bond orders for the ground and the first excited electronic states are correlated with chemical reactivity and the changes in molecular geometry on electronic excitation. The calculated results for spectra are compared with those obtained using the PPP method and also with the available experimental data.
    Additional Material: 1 Ill.
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  • 37
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    International Journal of Quantum Chemistry 6 (1972), S. 596-597 
    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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  • 38
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    International Journal of Quantum Chemistry 6 (1972), S. 337-345 
    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 variation perturbation method in the coupled Hartree-Fock (HF) scheme has been used to calculate the fourth-order energies of He, Li+ and Be2+ ions subjected to a uniform external electric field. The hyper-polarizabilities γh which are related to the fourthorder energies have been calculated neglecting intra-atomic correlation. For He the observed value is γh = 53.6 ± 4.0 a.u. The present estimate in the coupled and uncoupled HF schemes yield 36.2 and 45.3 a.u. respectively. The other calculations using correlated ground state wave function gave values in the range 42-44 a.u. The discrepancies between our result and those of others have been discussed.
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  • 39
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    International Journal of Quantum Chemistry 6 (1972), S. 617-623 
    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: An economic algorithm for storing and processing two-electron integrals arising in LCAO-MO calculations is presented. The integrals are sorted prior to the SCF iterative scheme, classified according to equivalences in the orbital indices and finally stored on separate files that contain only integrals of one type. The novel approach of physically separating the integrals according to category is shown to be more efficient than random storage. Actual computing times for the new technique are tabulated for a representative number of molecular systems and compared with times obtained using previously reported methods.
    Additional Material: 1 Tab.
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  • 40
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    International Journal of Quantum Chemistry 6 (1972), S. 681-700 
    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: Canonical transformations have been widely used to simplify Hamiltonians and other operators. In molecular and in solid state theory, the so-called Van Vieck expansion is usually employed for this purpose while in theories of particles interacting with fields a combination of canonical transformations in closed form with Van Vleck type expansions has been found effective. For some of the transformations used in applications formulas in closed form are well known. It will be shown here that such formulas can be derived whenever the transformation function is bilinear in the canonical variables, and further that the use of matrix operators makes it possible to simplify these derivations substantially. The Cayley-Hamilton theorem is then used to express the expansions for the matrix operators in closed form. The number of separate operator terms appearing in the formulas thus obtained is the same as the rank of the matrices used. To calculate the coefficients of these operator terms a new type of special functions is introduced. The resulting linear canonical transformations include generalized rotations in both ordinary and phase-space. Explicit results have been obtained for several two- to four-dimensional problems.
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  • 41
    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: First-order wave functions and binding energies of the 1sσg and 2pσu states of H2+ are calculated by simple methods for internuclear separations between 0.2 and 10a0. An exact perturbation treatment of the lsσg state with a zeroth-order function of the form N exp (-sRλ/2) exp (sR μ2) yields only fair results. An alternative method starts with zeroth-order functions of the form N exp (-sRλ/2)[exp (-sRμ/2) ± exp (sRμ/2)] for the 1sσg and 2pσu states, respectively. An approximate first-order trial function is set up and the energies are determined variationally. For both states the results are comparable to those obtained by exact perturbation treatments of the same order.
    Additional Material: 4 Tab.
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  • 42
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    International Journal of Quantum Chemistry 6 (1972), S. 367-382 
    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 separated electron pair (SEP) model (strongly orthogonal geminals) and methods for its systematic extension have been applied to three different localization schemes for C≡O. The optimum SEP wave function is obtained for the particular localization scheme that involves three equivalent bent bonds. The major corrections to the SEP model arise from one-electron transfer terms. Two-electron transfer terms were important only for those pairs that were not well localized. It was found that the separate definitions of the total intrapair and interpair correlation energies did not depend strongly on the choice of localization scheme.
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  • 43
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    International Journal of Quantum Chemistry 6 (1972), S. 401-406 
    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: Ground state single determinant LCAO-MO-SCF wave functions, using a large contracted Gaussian basis set (6s, 2p, 1d/3s, 1p), have been computed for the 9 electron molecular systems of CH3 and NH3+. The minimum energies obtained using Roothaan's open shell SCF procedure for the planar equilibrium geometries were -39.5703 Hartree for CH3 and -55.8945 Hartree for NH3+. Additional properties such as electron populations and multiple moments were calculated from the planar wave functions.
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  • 44
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    International Journal of Quantum Chemistry 6 (1972), S. 501-508 
    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 ground state H—H+ and H—H interactions are used as model interactions for investigating the feasibility of using Gaussian basis sets for representing charge overlap effects in intermolecular forces. The non-expanded charge-induced dipole energy and the non-expanded dipole-dipole dispersion energy, respectively, for these interactions are calculated using two types of Gaussian basis functions to represent the first order wave function, Ψ(1). Very good results for these interaction energies, which include charge overlap effects, are obtained for all interatomic separations by using small Gaussian basis sets to represent the interaction, that is Ψ(1), and/or the isolated atoms (the zeroth order wave function).
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  • 45
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    International Journal of Quantum Chemistry 6 (1972), S. 779-785 
    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: By a proper approximation of the interaction term in a many-electron Hamiltonian the Hartree-Fock equations are decoupled. Making use of this simplification one obtains a good initial guess for the wave function with minimal computational work. Refining the procedure, the exact HF limit can be achieved. Total energies, ionization potentials and excitation energies for light atoms are calculated.
    Additional Material: 3 Tab.
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  • 46
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    International Journal of Quantum Chemistry 6 (1972) 
    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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  • 47
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    International Journal of Quantum Chemistry 6 (1972), S. 23-45 
    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 order to treat the interaction energy of two molecules a standard Rayleigh-Schrödinger perturbation theory is developed. The Hartree-Fock functions of the separated molecules are used as one particle basis functions, the initial set of states being truncated and non-orthogonal. The non-orthogonality is included into the Hamiltonian by orthogonalization of the basis set. The unperturbed Hamiltonian is chosen so that it possesses the correct symmetry properties with respect to the electron permutations between different molecules. The procedure of this kind automatically results in the appearance of charge transfer states.A graphical technique is elaborated which is a modified version of the Feynman-Goldstone technique and provides a convenient representation of the interaction energy contributions of any order. As an example the first- and the second-order diagrams are considered.A correct expression for the dispersion energy is obtained which differs by a factor from that of the theory using a nonsymmetrical zero approximation.
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  • 48
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Group-theoretical methods for determining permitted terms of electrons in polyatomic molecules and complexes in the MO and HL methods are proposed. Essentially, the permutational symmetry of the electron system is utilized. Some concrete examples of the operation of these methods are considered.
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  • 49
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    International Journal of Quantum Chemistry 6 (1972), S. 197-198 
    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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  • 50
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    International Journal of Quantum Chemistry 6 (1972), S. 271-279 
    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: Previous mathematical proofs of the non-crossing rule concerning the potential energy curves of a diatomic molecule are examined and criticised. A new treatment is presented which is simple and mathematically rigorous.
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  • 51
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    International Journal of Quantum Chemistry 6 (1972), S. 313-325 
    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 phenomenon of nuclear quadrupole resonance is presented from the grouptheoretical point of view. This approach allows one to discuss the splitting of the nuclear spin states without prior wave-mechanical calculation. Nuclear quadrupole moments are also compared with moecular quadrupole moments and the differences discussed. Finally the selection rules are deduced.
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  • 52
    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 presented which leads to accurate Fourier transform values of any 1s-1s Slater-type orbital overlap distribution. The numerical merits are discussed and illustrated by some examples.
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  • 53
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    International Journal of Quantum Chemistry 6 (1972), S. 639-646 
    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 study is made of a variational principle which provides upper and lower bounds for the polarizability under a perturbation with imaginary frequency. As an example bounds for the imaginary frequency polarizability of atomic hydrogen and ensuing limits for the constant of van-der-Waals interaction of two hydrogen atoms are calculated.
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  • 54
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    International Journal of Quantum Chemistry 6 (1972), S. 787-791 
    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 solution of the time dependent Schrödinger equation, including renormalization of the wave function, is used to obtain quantum mechanical expressions for the optical rotation and the circular dichroism. The use and form of the radiative damping term is examined with respect to its effects in the circular dichroism formula.
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  • 55
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    International Journal of Quantum Chemistry 6 (1972), S. 801-817 
    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: General expressions are obtained for the energies of complex and real forms of any hydrogenic orbital (n, l, m) in a cluster of point charges of any geometry. This is a perturbation calculation of hydrogenic Rydberg orbitals in a one-electron hard core approximation. A model calculation of 3d-electrons of carbene, ethylene and benzene with varying charge distribution is given.
    Additional Material: 6 Ill.
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  • 56
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    International Journal of Quantum Chemistry 6 (1972), S. 101-123 
    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 exact cluster expansion of many electron wave functions is derived, beginning with a finite linear combination of Slater determinants rather than the more usual single determinant. This general cluster expansion is found to apply both in the case where all possible Slater determinants from a finite set of spin orbitals are included in the linear combination, and in the case where the number of determinants is restricted.The special properties of that finite linear combination of determinants closest to the exact wave function in the least squares sense are studied. These properties lead to the derivation of a general correlated wave functions method, illustrating again the close relationship between methods of this type and cluster expansion theory. Additional approximations, necessary for practical calculations, are set out.
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  • 57
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    International Journal of Quantum Chemistry 6 (1972), S. 155-166 
    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 first order perturbation treatment starting with SCF-MO'S in canonical or equivalent quasi-localized form is presented for the hyperfine coupling constants of vinyl and methyl radicals. The spin-polarisation contribution to hyperfine splittings is found to be large, negative for the proton of the radical center in both radicals and positive for the β protons of vinyl.
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  • 58
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    International Journal of Quantum Chemistry 6 (1972), S. 181-192 
    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 problem of evaluating the radial electron-electron distribution function P0(r12) from the spin-free 2-particle density matrix P(2)(r1, r2Ir'1, r'2) is considered in detail. The analysis is first applied to 2-electron S-type functions built from l2 configurations. For the special case l = 0, the expression for P0(r12) reduces to the result obtained by Coulson and Neilson.For non-spherically symmetric states of N-electron atoms, the angular integrations are handled by a procedure used by Calais and Löwdin in their evaluation of atomic integrals containing functions of r12. Consideration is also given to the evaluation of necessary radial integrals.
    Additional Material: 2 Tab.
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  • 59
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    International Journal of Quantum Chemistry 6 (1972), S. 211-224 
    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 variational formulation of the Hartree-Fock-Roothaan (HFR) theory for open shell ions in presence of time dependent perturbations is presented. The theory has been used to calculate the dynamic polarizabilities of the first three ions of the Li sequence. The polarizability values, extrapolated to zero frequency, show good shell by shell agreement with the corresponding static results. The polarizability graphs display resonance behaviour at the transition frequencies of the ions, and a study of these points leads to analytic HF wave functions for their low lying excited states. The calculated transition frequencies are in excellent accord with the experimental values. The calculated oscillator strengths for the 2s → np transitions are in reasonable agreement with the extensive multiconfiguration calculations of Weiss and the available experimental results.
    Additional Material: 1 Ill.
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  • 60
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    International Journal of Quantum Chemistry 6 (1972), S. 225-261 
    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: Hougen has established, for quasi-rigid molecules, the relationship between permutationinversions acting on the molecular Hamiltonians written in Cartesian co-ordinates and permutation-rotations (perrotations) of symmetry acting on nuclear equilibrium configurations. We extend these relations to the case of non-rigid molecules. For this, we introduce kinetic perrotations which act on nuclear equilibrium configurations in the same way as do Altmann's isodynamic operators. We show that isodynamic operators do not always form a group. Moreover, their action cannot be extended to the electrons. They cannot be used for the classification of molecular wave functions. This classification is achieved by using the group of Longuet-Higgins and the group of the corresponding feasible perrotations.
    Additional Material: 9 Ill.
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  • 61
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    International Journal of Quantum Chemistry 6 (1972), S. 599-599 
    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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  • 62
    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: Wave functions for impurities or local complexes in crystals are usually described within one of the two popular schemes furnished by the MO and the HL methods. The purpose of the present note is to draw attention to a set of tables which allow a translation between these two descriptions.
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  • 63
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    International Journal of Quantum Chemistry 6 (1972), S. 647-650 
    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 corresponding orbital energy expression of Lefebvre and Prat [1] has been developed and used to obtain some extended Hartree-Fock results for Lithium Hydride.
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  • 64
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    International Journal of Quantum Chemistry 6 (1972), S. 669-680 
    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 computational method for calculating quadrupole moments from molecular wave functions in a Slater orbital basis set is described. Using both IEHT and CNDO wave functions quadrupole moments for a series of polyatomic molecules are calculated. They are compared with experimental results and the IEHT wave functions are found to give agreement with experiment while CNDO wave functions do not. The importance of bicentric densities (overlap densities) in the calculation of multipole moments is shown. This is followed by a discussion of the usefulness of these wave functions for a quantitative characterization of the electronic structure of large molecules.
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  • 65
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    International Journal of Quantum Chemistry 6 (1972), S. 761-777 
    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 application of the representation theory of symmetric groups to the solution of quantum chemical problems is discussed. This is done using matrices which do not represent Sn in the normal sense, but which are much simpler to calculate than the Yamanouchi-Kotani representation. A complete discussion of the calculation of these matrices is given.
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  • 66
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    International Journal of Quantum Chemistry 6 (1972), S. 793-795 
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    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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  • 67
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    International Journal of Quantum Chemistry 6 (1972), S. 799-799 
    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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  • 68
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein-Nesbet and Möller-Plesset versions. Hückel and SCF-LCAO-MO are used alternatively as a basis. The Möller-Plesset-SCF-LCAO-MO calculation appears well related to experimental values.
    Additional Material: 2 Tab.
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  • 69
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    International Journal of Quantum Chemistry 6 (1972), S. 911-917 
    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 Schrödinger equation for the hydrogen molecular ion is written as a perturbed united atom which is then treated as a generalized eigenvalue equation. The ground state energy is calculated through third order for small internuclear distances.
    Additional Material: 1 Tab.
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  • 70
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    International Journal of Quantum Chemistry 6 (1972), S. 949-966 
    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: Closed form one centre partial wave perturbation results are obtained through second order in the energy for H2+-like molecules with arbitrary nuclear charges. The expansion centre for the method is taken at an arbitrary point along the internuclear axis and the zeroth-order wave function is a screened “1s” function centred at the expansion point. Various fixed one centre calculations of other workers for the lsσ states of H2+ and HeH++ and for the 2pσ state of HeH++ are generated as limiting cases of this more general treatment. The floating one centre perturbation results for the 1sσ states of H2+ and HeH++ are used as models for discussing the usefulness of allowing the expansion centre in the one centre method to be a function of nuclear configuration.
    Additional Material: 2 Ill.
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  • 71
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    International Journal of Quantum Chemistry 6 (1972), S. 651-661 
    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 variation-perturbation method, analogous to a technique devised by Das and Bersohn for the study of the hydrogen molecule, is developed for calculation of the diamagnetic susceptibility χ and magnetic shielding σ and is applied to a study of the hydrogen molecule ion. Two approximations are investigated-in a first approximation, χ = -0.37814α2ao3 and σ = 1.112 × 10-5 c.g.s. units and in a second approximation, χ = -0.37569α2ao3 and σ = 1.128 × 10-5 c.g.s. units.
    Additional Material: 1 Ill.
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  • 72
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    International Journal of Quantum Chemistry 6 (1972), S. 795-797 
    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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  • 73
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    International Journal of Quantum Chemistry 6 (1972), S. 93-100 
    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: It is shown that under certain restrictions the system of determinants ϕi(x1)ϕk(x2) - ϕk(x1)ψi(x2) constructed from two different sets of orbitals ψk and ϕk will be the complete set of functions for antisymmetrical two-electron wave functions if the condition i 〈 k is imposed.
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  • 74
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    International Journal of Quantum Chemistry 6 (1972), S. 143-153 
    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 Green's functions for the simplest quantum mechanical systems the linear harmonic oscillator, the three-dimensional isotropic oscillator, the Morse oscillator, the Kratcer potential, and the double-minimum potential V(x) = (mw2/2)(/x/-R)2 are presented in closed analytical forms.
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  • 75
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    International Journal of Quantum Chemistry 6 (1972), S. 193-196 
    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: 2 Tab.
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  • 76
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    International Journal of Quantum Chemistry 6 (1972), S. 201-209 
    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 one center method, based on the work of Karplus and Kolker, is discussed and used to calculate the induction energy, through O(R-8), for the H(ls) - H+ interaction employing two types of Gaussian basis sets constructed from functions of the form {rje-αr2}. The effective hydrogen atom excitation energies and transition multipole moment matrix elements generated in these calculations are used to calculate the dispersion energy for the H(ls) - H(ls) interaction, through O(R-10), and the R-9 triple dipole energy corresponding to the interaction of three H(ls) atoms. The results indicate that Gaussian functions can form good basis sets for obtaining long range forces for a variety of multipole interaction energies.
    Additional Material: 5 Tab.
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  • 77
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    International Journal of Quantum Chemistry 6 (1972), S. 263-269 
    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 paramagnetic properties of one-dimensional macromolecules with conjugated C=C bonds are discussed on the basis of low-lying quasi-homeopolar triplet excitations. A good agreement with the experimental results is shown.
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  • 78
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    International Journal of Quantum Chemistry 6 (1972), S. 289-296 
    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 matrices of the irreducible representations of the 3-dimensional rotation group are shown to be related to Krawtchouk's orthogonal polynomials of a discrete variable x = j - m', whose degrees are given by n = j + m. The relation follows directly from the recurrence formulas satisfied by the matrix elements and permits a concise development of the formal properties of the rotation matrices. In particular, an asymptotic relation for large j is developed that generalizes a formula first discussed for a special case by Wigner.
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  • 79
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    International Journal of Quantum Chemistry 6 (1972), S. 327-336 
    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 one-electron Hamiltonian method is developed to solve the variational equations of the MC SCF theory.The many-parameter family of the one-electron Hamiltonian is derived and conditions for parameters to provide convergence of the SCF procedure to the energy minimum are obtained. A computation scheme based on the use of the one-electron Hamiltonian is described.
    Additional Material: 10 Tab.
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  • 80
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    International Journal of Quantum Chemistry 6 (1972), S. 449-453 
    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 under certain conditions the time-dependent Hamilton-Jacobi equation (TDHJE) is satisfied in the mean in quantum mechanics provided the classical action is replaced by Dirac's complex quantal action. This may be regarded as the equivalent of Ehrenfest's theorem for the TDHJE. Expectation values of operators are discussed in a similar manner.
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  • 81
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    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 electron distributions of the hydrogen-bonded systems C4H4NH … NC5H5 formed from pyrrole and pyridine and C4H4N- … HNC5H+ from pyrrole anion and pyridinium ion have both been investigated using the charge iterative extended Hückel method. The results are presented in the form of contour diagrams showing the charge densities in pertinent sections of the hydrogen-bonded systems, and also in the corresponding parts of the non-interacting constituent molecules. The density differences between interacting and non-interacting systems brought about by hydrogen bonding are also presented. Like earlier investigated hydrogen bond types, an N—H … N bond is characterized by an increase of charge density in the covalent N—H bond, and a decrease at the acceptor atom. The formation of a rather low maximum in the centre of the H … N bond is also observed. The hydrogen bonding interaction causes a transfer of charge to the donor molecule of the same order of magnitude in both systems considered.
    Additional Material: 7 Ill.
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  • 82
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    International Journal of Quantum Chemistry 6 (1972), S. 555-574 
    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 self-consistent perturbation theory is derived in the framework of Roothaan's MOLCAO procedure for closed shell systems. Contrary to previous investigations which have considered only one particle perturbations, two particle perturbation operators are considered. Expressions for the first-order density matrix and first- and second-order energy corrections are obtained. A diagram formulation of the complete perturbation expansion is presented.The results are applied to the treatment of the intermolecular interaction problem. The interaction energy is represented as a sum of several contributions: Coulomb, exchange, resonance, polarization and exchange repulsion. A semi-empirical version of the theory is suggested which explicitly involves all the physically significant energy terms and may be useful for the investigation of complex systems.
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  • 83
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    International Journal of Quantum Chemistry 6 (1972), S. 609-611 
    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 equivalence of the perturbation formalism, in the Rayleigh-Schrödinger frame-work, between secular and generalized secular equations is analysed.
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  • 84
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    International Journal of Quantum Chemistry 6 (1972), S. 625-637 
    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 structure and preferred conformations of F3P·BH3 and F2HP·BH3 are investigated in the framework of the CNDO/2 approximation. In complete agreement with microwave data, the staggered conformations are predicted to be the most stable ones. The barriers to internal rotation are in good agreement with experimental values (F3P·BH3: calc. = 3.03 kcal/mole, exp. = 3.24 ± 0.15 kcal/mole; F2HP·BH3: calc. = 3.63 kcal/mole, exp. = 4.05 ± 0.45 kcal/mole) and a bicentric energy partitioning shows that the variations of the total energy are completely reflected by the only variation of the interaction energy between phosphorus and H atoms bonded to boron. The analysis of the electron densities reveals the importance of the 3s(P) → 2px(B) transfer in the formation of the co-ordination. Finally, the computed dipole moment value and direction agree with corresponding experimental data.
    Additional Material: 4 Ill.
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  • 85
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    International Journal of Quantum Chemistry 6 (1972), S. 663-668 
    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 diamagnetic susceptibility χ and magnetic shielding σ for H2+ are investigated in the range of internuclear separations R = 1.6 a.u. to R = 2.4 a.u. according to a previously reported technique. From this data values of 〈χ〉 and 〈σ〉, for which nuclear motion due to zero-point vibration and centrifugal stretching is taken into account, are calculated at 300°K. These averages are 〈χ〉 = -0.3902 α2ao3 and 〈σ〉 = 1.096 × 10-5 c.g.s. units which are approximately 3.1% and 1.4% respectively, smaller than the equilibrium values.
    Additional Material: 3 Tab.
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  • 86
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    International Journal of Quantum Chemistry 6 (1972), S. 725-746 
    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: Tables of symmetrized powers of the irreducible representations of point groups are presented together with a derivation of the formula used to obtain them. It is shown how these tables may be applied to various quantum-chemical problems.
    Additional Material: 9 Tab.
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  • 87
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    International Journal of Quantum Chemistry 6 (1972), S. 935-948 
    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: Various aspects of Del Re's method, its extension and correlation with important properties such as nuclear quadrupole coupling constants and spin-spin coupling constants are discussed. The Del Re parameters for the C-I bond have been evaluated and those for the C-F bond modified. The bond energies and the heats of formation for several σ-systems have been calculated; the energies of a “bond-orbital” for several alkanes have been found to be related with their ionization potentials.
    Additional Material: 5 Ill.
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  • 88
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    International Journal of Quantum Chemistry 6 (1972), S. 131-142 
    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 different perturbation series (the polarization expansion and a united-atom expansion) of the ground state energy of the delta-function model for one-electron diatoms are studied and the radii of convergence are determined. For both expansions the singularity in the energy which limits the radius of convergence is a branch point with exponent one-half. The physical significance of the branch point is that for particular values of the perturbation parameter, two different energy eigenvalues coalesce. The positions of the branch points are computed as a function of the internuclear separation R. For all values of R, both series converge for all physical values of the perturbation parameters. A lower bound to the radius of convergence of the polarization expansion has been computed previously by Claverie. It is proved in the present paper that the lower bound calculation is in fact an exact determination of the radius of convergence. The results of the model study are applied to real one-electron diatoms to suggest the possible location of a branch point singularity in the energy of the ground state.
    Additional Material: 3 Ill.
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  • 89
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    International Journal of Quantum Chemistry 6 (1972), S. 701-716 
    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 theory of the Renner effect in X2Y2 and X2YZ linear molecules is considered. The Renner equations are obtained with the help of the Born-Oppenheimer method. It is shown that these equations contain two Renner parameters for an X2Y2 molecule and three Renner parameters for an X2YZ molecules. Assuming these parameters to be small enough, an approximate solution of the Renner equations is obtained with the help of perturbation theory. Some general qualitative results are obtained in the first order of the perturbation theory; the second order calculations are made for some specific cases. The theoretical results are used to consider experimental data concerning the vibrational structure of the 1IIu - 1Σg+ electronic transition in C2H2 and C2D2 molecules. The frequencies of the bending vibrations and the Renner parameters are calculated for the electronic 1IIu-state mentioned.
    Additional Material: 2 Ill.
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  • 90
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    International Journal of Quantum Chemistry 6 (1972), S. 747-759 
    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 orbitals of zinc phthalocyanine have been calculated with the help of a kind of extended Hückel technique. Coulomb and exchange integrals of the zinc atom have been approximated in a way equivalent to the valence state ionization energies of the particular metal orbital for a particular charge configuration. π-electron charge densities over the atomic sites have been calculated and found in agreement with the observed results. π-π* absorption (11000 cm-1 - 32000 cm-1) and charge transfer absorption (19000 cm-1 - 40000 cm-1) frequencies have also been calculated and found in agreement with the experiment.
    Additional Material: 8 Tab.
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  • 91
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    International Journal of Quantum Chemistry 6 (1972), S. 859-880 
    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 outline is given of a semi-empirical scheme for molecular-orbital calculations on transition-metal complexes according to a revised INDO procedure. To judge the reliability of the results of the calculations, the charge-transfer transitions of a number of complexes have been calculated and compared with experimental data. Both for the excitation energies and for the oscillator strengths the agreement is very satisfactory. With respect to the sequence of occupied metal and ligand orbitals it was found that for closed-shell d6 and d8 systems the molecular orbitals which are mainly composed of metal d orbitals have a lower energy than the orbitals built up from ligand p orbitals. Calculations by the extended Hückel method and other similar schemes give the d orbitals as the highest occupied ones as a result of a bad approximation of the diagonal elements of the Fock matrix. The consequences for the interpretation of photo-electron spectra of transition-metal complexes are discussed.
    Additional Material: 3 Ill.
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  • 92
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    International Journal of Quantum Chemistry 6 (1972), S. 919-924 
    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: After a brief discussion of progress in the theory of icosahedral molecules, the terms arising from simple electronic configurations are deduced from tables of symmetrized powers of representations previously published by the author.
    Additional Material: 4 Tab.
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  • 93
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    International Journal of Quantum Chemistry 6 (1972), S. 967-973 
    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: Localized valence molecular orbitals have been obtained for SO42-, SO2F2, ClO3F and SOCl2 by the method due to Boys and Foster. The bonding in these molecules, in which the second row atom is exhibiting an excess valency, is discussed in terms of the form of these localized orbitals. The bonding of the second row atom to an oxygen atom is described by three bent bond orbitals, whilst bonding to a halogen atom is described by a single bond orbital. The participation of 3d functions in the various bonding and nonbonding orbitals is analysed in this localized orbital framework.
    Additional Material: 3 Tab.
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  • 94
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    International Journal of Quantum Chemistry 6 (1972), S. 989-999 
    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 methods of intermediate Hamiltonians and of inner projections for the determination of lower bounds of eigenvalues of a Hermitian operator H are analysed and reformulated as linear matrix problems. Submatrices T which are only defined implicitly through the product TTd̊ are best represented in triangular form. If the subspace complementary to the subspace determining the inner projection can be subdivided with different lower bounds for H, the bounds for the eigenvalues can be further improved. The new formalism is applied to obtain crude lower bounds for the ground state of the helium atom, using only 2 × 2 and 3 × 3 matrices.
    Additional Material: 2 Tab.
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  • 95
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    International Journal of Quantum Chemistry 6 (1972), S. 549-554 
    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 earlier results in the Davison-Cheng two-electron theory of surface and impurity states are corrected. Although the surface spin state findings are only slightly modified, it is found that the inner and outer impurity spin states no longer always occur separately, but can in fact co-exist. After discussing the connection between the two-electron theory of monatomic crystals and the one-electron theory of diatomic crystals, the paper concludes by briefly outlining the recent developments in the one-electron theory of surface and impurity state interaction.
    Additional Material: 2 Ill.
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  • 96
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spherical limit of H2+ is studied as an example of the occurrence of a symmetry dilemma of a kind which is a general characteristic of truncated one centre expansions. At internuclear distances just somewhat larger than the equilibrium distance the best spherical approximation turns out to be centred off the molecular midpoint and is thus a mixture of σg and σu. Rather detailed insight into the situation is gained by an analysis based on the electrostatic Hellmann-Feynman theorem.
    Additional Material: 3 Tab.
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  • 97
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    International Journal of Quantum Chemistry 6 (1972), S. 125-130 
    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 Feenberg-Goldhammer change of scale, whereby the H0 in perturbation theory is replaced by (1/μ)H0 with μ a scaling parameter, is shown to be equivalent to a change of variable for the perturbation parameter. A more general change of variable is shown to lead to a perturbation series with perturbation energies E3, …, E2n+1 equal to zero. The resulting energy through (2n + 1)th order has the same form as that found from the Brillouin-Wigner series by different methods.
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  • 98
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    International Journal of Quantum Chemistry 6 (1972), S. 167-179 
    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 bond exciton model, developed originally for alkane molecules, is applied here to a range of alkene molecules and diene polymers. The necessary empirical parameters are derived by comparison of the theory with the vacuum-ultraviolet absorption spectra of ethylene and a number of alkyl-substituted ethylenes, and these values are used to predict the energies, intensities and polarizations of the lower energy allowed valence transitions of fine diene polymers. Despite its simplicity the bond exciton model is found to give results in quite reasonable agreement with the available experimental data, and suggests that considerable excitation energy transfer may occur along the main chains of certain diene polymers.
    Additional Material: 1 Ill.
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  • 99
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    International Journal of Quantum Chemistry 6 (1972) 
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    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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  • 100
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    International Journal of Quantum Chemistry 6 (1972), S. 281-287 
    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 simple semi-theoretical expression for β, the core resonance integral as used in the semi-empirical π-èlectron calculations has been proposed. β's for some standard C = C and C = 0 lengths have been evaluated with the proposed formula and the calculated values are compared with those obtained by other semi-theoretical and empirical methods. Electronic spectra of ethylene, formaldehyde, trans-butadiene and benzene have been calculated by a Pariser-Parr-like semi-empirical method with the values of β thus obtained. The calculated spectra are found to be in good agreement with the observed ones.
    Additional Material: 2 Tab.
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