DIFFICULTIES IN ABINITIO CI CALCULATIONS OF THE HYPERFINE-STRUCTURE OF SMALL RADICALS

被引：107

作者：

FELLER, D

DAVIDSON, ER

机构：

来源：

THEORETICA CHIMICA ACTA | 1985年 / 68卷 / 01期

关键词：

D O I：

10.1007/BF00698751

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：

引用

页码：57 / 67

页数：11

共 24 条

[1] ABINITIO STUDIES OF THE STRUCTURES OF PEROXIDES AND PEROXY-RADICALS [J].

BAIR, RA ;

GODDARD, WA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) :2719-2724

[2] MANY-BODY PERTURBATION-THEORY ELECTRONIC-STRUCTURE CALCULATIONS FOR THE METHOXY RADICAL .1. DETERMINATION OF JAHN-TELLER ENERGY SURFACES, SPIN-ORBIT-SPLITTING, AND ZEEMAN EFFECT [J].

BENT, GD ;

ADAMS, GF ;

BARTRAM, RH ;

PURVIS, GD ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (08) :4144-4156

[3]

BREULET J, 1985, J AM CHEM SOC, V106, P6250

[4] COMMENT ON ABINITIO CALCULATION OF SPIN-DENSITIES IN HYDROCARBON RADICALS [J].

CHIPMAN, DM .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4785-4786

[5]

DUNNING TH, 1978, MODERN THEORETICAL 3, V2

[6]

DUPUIS M, 1980, NRCC SOFTWARE CATALO, V1

[7]

ENDO Y, UNPUB

[8] ABINITIO CONFIGURATION-INTERACTION CALCULATIONS OF THE HYPERFINE-STRUCTURE IN SMALL RADICALS [J].

FELLER, D ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (03) :1006-1017

[9] AN APPROXIMATION TO FROZEN NATURAL ORBITALS THROUGH THE USE OF THE HARTREE-FOCK EXCHANGE POTENTIAL [J].

FELLER, D ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3977-3979

[10]

FELLER D, UNPUB J CHEM PHYS

← 1 2 3 →