SPIN-UNRESTRICTED CHARACTER OF KOHN-SHAM ORBITALS FOR OPEN-SHELL SYSTEMS

被引：208

作者：

POPLE, JA

GILL, PMW

HANDY, NC

机构：

[1] MASSEY UNIV,DEPT CHEM,PALMERSTON NORTH,NEW ZEALAND

[2] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 56卷 / 04期

关键词：

D O I：

10.1002/qua.560560414

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：

It is argued that Kohn-Sham calculations on open-shell systems should be spin unrestricted in character. An application to the proton hyperfine constant in the methyl radical is presented. (C) 1995 John Wiley & Sons, Inc.

引用

页码：303 / 305

页数：3

共 15 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[2] ABINITIO QUADRATIC CONFIGURATION-INTERACTION CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS
CARMICHAEL, I
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (01) : 108 - 111
[3] THEORETICAL-STUDY OF THE PROPERTIES OF METHYL RADICAL
CHIPMAN, DM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) : 3112 - 3132
[4] THE SPIN POLARIZATION MODEL FOR HYPERFINE COUPLING-CONSTANTS
CHIPMAN, DM
[J]. THEORETICA CHIMICA ACTA, 1992, 82 (1-2): : 93 - 115
[5] A STANDARD GRID FOR DENSITY-FUNCTIONAL CALCULATIONS
GILL, PMW
JOHNSON, BG
POPLE, JA
[J]. CHEMICAL PHYSICS LETTERS, 1993, 209 (5-6) : 506 - 512
[6] GILL PMW, 1994, Q CHEM
[7] EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM
GUNNARSSON, O
LUNDQVIST, BI
[J]. PHYSICAL REVIEW B, 1976, 13 (10) : 4274 - 4298
[8] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[9] LEE C, 1988, PHYS REV B, V37, P385
[10] MALKIN VG, 1994, JUN DENS FUNCT S CRA

← 1 2 →