A NEW LOOK AT ELECTRON LOCALIZATION

被引：609

作者：

SAVIN, A

BECKE, AD

FLAD, J

NESPER, R

PREUSS, H

VONSCHNERING, HG

机构：

[1] UNIV STUTTGART, INST THEORET CHEM, W-7000 STUTTGART 80, GERMANY

[2] QUEENS UNIV, DEPT CHEM, KINGSTON K7L 3N6, ONTARIO, CANADA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 1991年 / 30卷 / 04期

关键词：

D O I：

10.1002/anie.199104091

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Bonds and lone electron pairs can be made “visible” when the electron density distribution is used to calculate the electron localization function (ELF). This paper presents a computer‐graphics image of ELF in colors which represent the extent of the localization (at the right a black‐and‐white picture of N2). (Figure Presented.) Copyright © 1991 by VCH Verlagsgesellschaft mbH, Germany

引用

页码：409 / 412

页数：4

共 34 条

[1] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS
BECKE, AD
EDGECOMBE, KE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) : 5397 - 5403
[2] SYSTEMATIC ABINITIO CONFIGURATION-INTERACTION STUDY OF ALKALI-METAL CLUSTERS - RELATION BETWEEN ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL LI CLUSTERS
BOUSTANI, I
PEWESTORF, W
FANTUCCI, P
BONACICKOUTECKY, V
KOUTECKY, J
[J]. PHYSICAL REVIEW B, 1987, 35 (18): : 9437 - 9450
[3] DIRECT DETERMINATION OF PURE-STATE DENSITY MATRICES .3. PURELY THEORETICAL DENSITIES VIA AN ELECTROSTATIC-VIRIAL THEOREM
CLINTON, WL
HENDERSON, GA
PRESTIA, JV
[J]. PHYSICAL REVIEW, 1969, 177 (01): : 13 - +
[4] DIRECT DETERMINATION OF PURE-STATE DENSITY MATRICES .I. SOME SIMPLE INTRODUCTORY CALCULATIONS
CLINTON, WL
NAKHLEH, J
WUNDERLI.F
[J]. PHYSICAL REVIEW, 1969, 177 (01): : 1 - &
[5] DIRECT DETERMINATION OF PURE-STATE DENSITY MATRICES .4. INVESTIGATION OF ANOTHER CONSTRAINT AND ANOTHER APPLICATION OF P- EQUATIONS
CLINTON, WL
LAMERS, GB
[J]. PHYSICAL REVIEW, 1969, 177 (01): : 19 - &
[6] DIRECT DETERMINATION OF PURE-STATE DENSITY MATRICES .V. CONSTRAINED EIGENVALUE PROBLEMS
CLINTON, WL
GALLI, AJ
HENDERSON, GA
LAMERS, GB
MASSA, LJ
ZARUR, J
[J]. PHYSICAL REVIEW, 1969, 177 (01): : 27 - +
[7] DETERMINATION OF ELECTRON DENSITY MATRIX FROM X-RAY-DIFFRACTION DATA
CLINTON, WL
MASSA, LJ
[J]. PHYSICAL REVIEW LETTERS, 1972, 29 (20) : 1363 - &
[8] DIRECT DETERMINATION OF PURE-STATE DENSITY MATRICES .2. CONSTRUCTION OF CONSTRAINED IDEMPOTENT ONE-BODY DENSITIES
CLINTON, WL
GALLI, AJ
MASSA, LJ
[J]. PHYSICAL REVIEW, 1969, 177 (01): : 7 - &
[9] ELECTRON POPULATION ANALYSIS OF ACCURATE DIFFRACTION DATA .1. FORMALISMS AND RESTRICTIONS
COPPENS, P
WILLOUGH.TV
CSONKA, LN
[J]. ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1971, A 27 (MAY1) : 248 - &
[10] England W., 1971, International Journal of Quantum Chemistry, V5, P683, DOI 10.1002/qua.560050608

← 1 2 3 4 →