MULTICENTER BOND INDEX - GRASSMANN ALGEBRA AND N-ORDER DENSITY-FUNCTIONAL

被引：92

作者：

MUNDIM, KC ^{[1
]}

GIAMBIAGI, M ^{[1
]}

DEGIAMBIAGI, MS ^{[1
]}

机构：

[1] CBPF,CNPQ,CTR BRASILEIRO PESQUISAS FIS,BR-22290180 RIO JANEIRO,BRAZIL

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 24期

关键词：

D O I：

10.1021/j100075a013

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：

Through the N-order density functional introduced using Grassmann algebra, a straightforward meaning is attached to multicenter bond indices within the Hartree-Fock approximation; they represent the correlation between the fluctuations of the charges in each atomic center from their average values.

引用

页码：6118 / 6119

页数：2

共 18 条

[11]

LIMA EL, 1973, 9 C BRAS MAT RIO JAN

[12] QUANTUM THEORY OF MANY-PARTICLE SYSTEMS .1. PHYSICAL INTERPRETATIONS BY MEANS OF DENSITY MATRICES, NATURAL SPIN-ORBITALS, AND CONVERGENCE PROBLEMS IN THE METHOD OF CONFIGURATIONAL INTERACTION [J].

LOWDIN, PO .

PHYSICAL REVIEW, 1955, 97 (06) :1474-1489

[13]

MCWEENY R, 1989, METHODS MOL QUANTUM, P127

[14] ANTICOMMUTING SPACE - AN ALTERNATIVE FORMULATION OF THE WAVEFUNCTION ANTISYMMETRY DESCRIPTION [J].

MUNDIM, KC .

JOURNAL DE PHYSIQUE, 1989, 50 (01) :11-17

[15]

MUNDIM KC, 1991, THESIS RIO JANEIRO, P51

[16]

Parr R. G., 1989, DENSITY FUNCTIONAL T

[17] 3-CENTER BOND INDEX [J].

SANNIGRAHI, AB ;

KAR, T .

CHEMICAL PHYSICS LETTERS, 1990, 173 (5-6) :569-572

[18] APPLICATION OF POPLE-SANTRY-SEGAL CNDO METHOD TO CYCLOPROPYLCARBINYL AND CYCLOBUTYL CATION AND TO BICYCLOBUTANE [J].

WIBERG, KB .

TETRAHEDRON, 1968, 24 (03) :1083-+

← 1 2 →