3-CENTER BOND INDEX

被引：111
作者：
SANNIGRAHI, AB
KAR, T
机构：
[1] Department of Chemistry, Indian Institute of Technology, Kharagpur
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 173卷 / 5-6期
关键词：
D O I：
10.1016/0009-2614(90)87254-O
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The bond index for a multi-center bond has been defined from a generalized SCF density matrix. Using this definition, we have calculated the three-center bond indices (IABC) for a number of molecules. It has been observed that IABC is positive and appreciably high (≥ 0.1) only for those three-center bonds which can be obtained from localized MO calculations. In other cases, IABC is either negative or very close to zero. © 1990.
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页码：569 / 572
页数：4
相关论文
共 10 条
[1]  
[Anonymous], 1986, AB INITIO MOL ORBITA
[2]  
BEHERA L, IN PRESS J MOL STRUC
[3]  
BHATTACHARJEE S, 1985, INDIAN J CHEM A, V24, P276
[4]   LOCALIZED MOLECULAR-ORBITALS FOR CUMULENES - 3-CENTER BONDS, FRACTIONAL BONDS, AND BENDING FORCE CONSTANTS [J].
BROWN, LD ;
LIPSCOMB, WN .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (12) :3968-3979
[5]  
GIAMBIAGI M, IN PRESS STRUCT CHEM
[6]   EFFECT OF A GENERAL NONSINGULAR TRANSFORMATION OF THE AO BASIS SET ON MO CALCULATIONS OF VALENCY [J].
KAR, T ;
BEHERA, L ;
SANNIGRAHI, AB .
CHEMICAL PHYSICS LETTERS, 1989, 163 (2-3) :157-164
[7]  
KAR T, IN PRESS J MOL STRUC
[8]   LOCALIZED MOLECULAR-ORBITALS FOR POLYATOMIC-MOLECULES .1. COMPARISON OF EDMISTON-RUEDENBERG AND BOYS LOCALIZATION METHODS [J].
KLEIER, DA ;
HALGREN, TA ;
HALL, JH ;
LIPSCOMB, WN .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (10) :3905-3919
[9]  
MULLIKEN RS, 1981, POLYATOMIC MOL
[10]  
Sannigrahi A. B., 1988, J MOL STRUC-THEOCHEM, V180, P149
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