期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 2, 页码 526-532出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp4117003
关键词
-
资金
- CSIR [CSC0129]
- Department of Science and Technology (DST)
A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as pi bonds). A comparative study of lone pairs as depicted by various other scalar fields such as the Laplacian of electron density and electron localization function is made. Further, an attempt has been made to generalize the definition of lone pairs to the case of cations.
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