Some remarks on multi-center bond index

被引：27
作者：
Sannigrahi, AB [1 ]
Kar, T
机构：
[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
[2] So Illinois Univ, Dept Chem, Carbondale, IL 62901 USA
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 299卷 / 05期
关键词：
D O I：
10.1016/S0009-2614(98)01267-6
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 basic mathematical structure and the inherent limitations of the bond index model are critically examined. It is then compared with a similar model where the bonding indices are defined in terms of multi-center effective pair populations derived from pair densities. The two models, although they differ in the basic approach, are shown to be equivalent for bond indices of even rank deduced from an RHF wavefunction. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：518 / 526
页数：9
相关论文
共 35 条
  • [1] BOND INDEXES AND VALENCY
    ARMSTRONG, DR
    PERKINS, PG
    STEWART, JJP
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1973, (08): : 838 - 840
  • [2] BEHERA L, 1991, J MOL STRUC-THEOCHEM, V82, P15, DOI 10.1016/0166-1280(91)87002-4
  • [3] BOCHICCHIO RC, 1997, INORG CHEM, V36, P5369
  • [4] DEGIAMBIAGI MS, 1994, Z NATURFORSCH A, V49, P754
  • [5] DEGIAMBIAGI MS, 1997, J MOL STRUC-THEOCHEM, V391, P141
  • [6] DEFINITION OF AVE BOND INDEX WITH NON-ORTHOGONAL BASIS - PROPERTIES AND APPLICATIONS
    GIAMBIAGI, M
    GIAMBIAGI, M
    GREMPEL, DR
    HEYMANN, CD
    [J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1975, 72 (01) : 15 - 22
  • [7] Definition of a Multicenter Bond Index
    Giambiagi, Mario
    de Giambiagi, Myriam S.
    Mundim, Kleber C.
    [J]. STRUCTURAL CHEMISTRY, 1990, 1 (05) : 423 - 427
  • [8] VALENCY .2. APPLICATIONS TO MOLECULES WITH 1ST-ROW ATOMS
    GOPINATHAN, MS
    JUG, K
    [J]. THEORETICA CHIMICA ACTA, 1983, 63 (06): : 511 - 527
  • [9] VALENCY .1. A QUANTUM CHEMICAL DEFINITION AND PROPERTIES
    GOPINATHAN, MS
    JUG, K
    [J]. THEORETICA CHIMICA ACTA, 1983, 63 (06): : 497 - 509
  • [10] Hehre W. J., 1986, Ab initio molecular orbital theory
1234