The Spin Density Distribution in the Hydrocarbon Radical Anions
作者:
N. Trinajstić,
期刊:
Spectroscopy Letters
(Taylor Available online 1971)
卷期:
Volume 4,
issue 3-4
页码: 85-89
ISSN:0038-7010
年代: 1971
DOI:10.1080/00387017108064621
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
In this note we wish to report our calculations of the spin density distribution in the several hydrocarbon radical anions using the “half-electron” SCF MO [variable beta] method of Dewar1,2. This method calculates the energy of a system in which the unpaired electron is replaced by two “half-electrons” of the opposite spin. In this way one has the pseudo closed-shell system at equilibrium geometry and the resulting energy [E] differs from that [Eo] given by Roothaan's3procedure only for ¼ Jmm
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