1964
DOI: 10.1080/00268976300101101
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Spin densities in hydrocarbon ions with degenerate ground states

Abstract: In dealing theoretically with the effects of vibronic interactions in substituted benzene mononegative radical-ions it is useful to know the spin density distributions in the degenerate ground level of unsubstituted benzene anions. A configuration interaction theory is developed for hydrocarbon anions with degenerate ground states and applied to the benzene anion problem. The results show negative spin densities on atoms having zero spin density in the Htickel approximation.

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Cited by 13 publications
(4 citation statements)
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“…Benzene-1 ,3, S-d a was prepared from aniline by the procedure of Best and Wilson.1 9 No other isotopic species were detected in the sample, indicating an isotopic purity of at least 98% as estimated from the weakest lines of the deuteriobenzenes with lower degrees of deuteration which could have been observed. Materials Benzene-l-d was prepared by treating phenyl Grignard with D 2 0; the sample prepared in this way contained approximatelyl7 4% of C 6 H 6 • Benzene-l,4-d 2 and benzene-2,6-d 2 were the gift of G. W. Robinson of the California Institute of Technology.Is The benzene-1 ,4-d 2 sample exhibited lines arising from about a 3% impurity of benzene-i-d, while the benzene-2,6-d 2 exhibited no extra lines, indicating an isotopic purity17 of at least 96%.…”
Section: Methodsmentioning
confidence: 98%
“…Benzene-1 ,3, S-d a was prepared from aniline by the procedure of Best and Wilson.1 9 No other isotopic species were detected in the sample, indicating an isotopic purity of at least 98% as estimated from the weakest lines of the deuteriobenzenes with lower degrees of deuteration which could have been observed. Materials Benzene-l-d was prepared by treating phenyl Grignard with D 2 0; the sample prepared in this way contained approximatelyl7 4% of C 6 H 6 • Benzene-l,4-d 2 and benzene-2,6-d 2 were the gift of G. W. Robinson of the California Institute of Technology.Is The benzene-1 ,4-d 2 sample exhibited lines arising from about a 3% impurity of benzene-i-d, while the benzene-2,6-d 2 exhibited no extra lines, indicating an isotopic purity17 of at least 96%.…”
Section: Methodsmentioning
confidence: 98%
“…We follow Hobey [8] in using the method of Pariser and Parr [9] to determine the values of Hz and (Ez-Eo) for the relevant states by expanding them in terms of integrals involving the atomic orbitals. The one-electron part of the Hamihonian (h) leads to integrals of the type:…”
Section: Configuration Interactionmentioning
confidence: 99%
“…Eight internal symmetry coordinates, Sj, may be defined by: 8 Sj=(1/~/S)~yS(n 1)tn, j=0,_+l, +2, +3,4;…”
Section: =Oafxa(x)'xa(x)dx+o'fx(x)*(x)dn (23)mentioning
confidence: 99%
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