Journal of the Mass Spectrometry Society of Japan
Online ISSN : 1880-4225
Print ISSN : 1340-8097
ISSN-L : 1340-8097
Electronic Structures of Some Molecular Ions by the Unrestricted CNDO/2 and INDO Methods
HIROSHI ICHIKAWAMICHIHIKO OGATA
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ジャーナル フリー

1973 年 21 巻 1 号 p. 91-100

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抄録
Electronic structures of simple molecular ions are calculated by the unrestricted CNDO/2 and INDO methods to show that organic chemical expressions for these ions are well reproduced. The conformational dependence of the strength of the β-bond on the heteroatom with the unpaired electron is discussed.
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© The Mass Spectrometry Society of Japan
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