SPIN CONTAMINATION IN PPP UNRESTRICTED HARTREE-FOCK WAVE FUNCTIONS

被引：7
作者：
BURNHAM, DR
机构：
[1] Chemistry Department, University of York
来源：
THEORETICA CHIMICA ACTA | 1969年 / 13卷 / 05期
关键词：
D O I：
10.1007/BF00527018
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：
A case is reported in which a normal parametrisation of a PPP UHF calculation for a free radical leads to a value of 〈S2〉 which increases on the annihilation of the contaminating quartet component. © 1969 Springer-Verlag.
引用
收藏
页码：428 / &
相关论文
共 15 条
[1]  
AMOS AT, 1964, J CHEM PHYS, V41, P1773
[2]   A SEMI-EMPIRICAL CALCULATION OF HYDROGEN HYPERFINE COUPLING CONSTANTS IN SOME SIGMA ELECTRON RADICALS [J].
ATHERTON, NM ;
HINCHLIFFE, A .
MOLECULAR PHYSICS, 1967, 12 (04) :349-+
[3]   ELECTRON SPIN RESONANCE STUDIES OF TRANSIENT ALKYL RADICALS [J].
FESSENDEN, RW ;
SCHULER, RH .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (09) :2147-&
[4]   NATURAL EXPANSION OF FIRST-ORDER DENSITY MATRIX FOR SPIN-PROJECTED SINGLE DETERMINANT [J].
HARRIMAN, JE .
JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (10) :2827-&
[5]   AN OMEGA TECHNIQUE STUDY OF PROTON HYPERFINE COUPLING CONSTANTS [J].
HINCHLIF.A .
THEORETICA CHIMICA ACTA, 1967, 8 (04) :300-+
[6]   SEMI EMPIRICAL CALCULATIONS OF SPIN DENSITY DISTRIBUTIONS IN SOME NITRO SUBSTITUTED CONJUGATED ANIONS [J].
HINCHLIFFE, A .
THEORETICA CHIMICA ACTA, 1966, 5 (05) :451-+
[7]   UNRESTRICTED HARTREE-FOCK SOLUTIONS FOR CLOSED-SHELL MOLECULES [J].
KOUTECKY, J .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2443-&
[8]  
Mataga N., 1957, Z PHYS CHEM, V13, P140, DOI [10.1524/zpch.1957.13.3_4.140, DOI 10.1524/ZPCH.1957.13.3_4.140]
[9]   A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .1. [J].
PARISER, R ;
PARR, RG .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (03) :466-471
[10]   A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .2. [J].
PARISER, R ;
PARR, RG .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (05) :767-776
12