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Ab initio valence bond study on AB-type molecules. A description for XH (X = Li, Be, B, C, N, O, F) and XF (X = Li, Be, B)

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Ab initio valence bond study on AB-type molecules. A description for XH (X = Li, Be, B, C, N, O, F) and XF (X = Li, Be, B).htm (415bytes)
Date
2010-08-26
Author
Liao, XL
Mo, YR
Wu, W
吴玮
Zhang, QE
张乾二
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  • 化学化工-已发表论文 [14469]
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Abstract
Ab initio valence bond method is employed to quantitatively study the concepts of ionic resonance energy mid ionicity of a chemical bond in the cases of hydrides XH (X = Li, Be, B, C, N, O, F) and fluorides XF (X = Li, Be, B). By establishing the relationship between resonance and stability, and comparing the calculated ionicities with Pauling's earlier estimations in the above diatomic molecules, the merits of Pauling's classical resonance theory were demonstrated at the ab initio level.
Citation
CHINESE JOURNAL OF CHEMISTRY,2003,21(3):225-231
URI
http://dx.doi.org/doi:10.1002/cjoc.20030210304
https://dspace.xmu.edu.cn/handle/2288/12186

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