IMPORTANCE OF DOUBLY EXCITED CONFIGURATIONS IN SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS

被引：20

作者：

EVLETH, EM

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1967年 / 46卷 / 10期

关键词：

D O I：

10.1063/1.1840501

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

收藏

页码：4151 / &

相关论文

共 12 条

[1] ORGANIC QUANTUM CHEMISTRY .9. ULTRAVIOLET SPECTRA OF UNSATURATED HYDROCARBONS . WOODWARDS RULES
ALLINGER, NL
TAI, JC
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1965, 87 (10) : 2081 - &
[2] THEORETICAL STUDIES IN CHEMISTRY AND PHYSICS OF HETEROCYCLES .I. PI-ELECTRON SYSTEM AND UV SPECTRUM OF PYRROLE
CHIORBOL.P
RASTELLI, A
MOMICCHI.F
[J]. THEORETICA CHIMICA ACTA, 1966, 5 (01): : 1 - &
[3] SELF CONSISTENT FIELD MOLECULAR ORBITAL CALCULATION FOR PYRROLE
DAHL, JP
HANSEN, AE
[J]. THEORETICA CHIMICA ACTA, 1963, 1 (03): : 199 - 205
[4] PARISER-PARR CALCULATIONS + ELECTRO-OPTICAL EFFECTS IN BENZENE
DONATH, WE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (01) : 77 - &
[5] FISCHERHJALMARS I, 1964, MOLECULAR ORBITALS C, P361
[6] LHAYA Y, 1964, ADV QUANTUM CHEM, V1, P203
[7] LOWDIN PO, 1964, MOLECULAR ORBITAL ED, P361
[8] MURRELL JN, 1955, J CHEM PHYS, V26, P1143
[9] A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .1.
PARISER, R
PARR, RG
[J]. 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.
PARISER, R
PARR, RG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (05) : 767 - 776