CHARGE AND SPIN CORRELATION STRUCTURES OF CONJUGATED PI-SYSTEMS - ANALYSIS OF FULL CI WAVE-FUNCTIONS OF THE PPP HAMILTONIAN

被引:13
作者
HASHIMOTO, K
机构
关键词
D O I
10.1002/qua.560210512
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:861 / 874
页数:14
相关论文
共 17 条
[1]   CAN A SQUARE OR EFFECTIVELY SQUARE SINGLET BE GROUND-STATE OF CYCLOBUTADIENE [J].
BORDEN, WT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (21) :5968-5970
[2]   EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS [J].
BORDEN, WT ;
DAVIDSON, ER .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4587-4594
[3]   CORRELATION EFFECTS IN LOW-LYING EXCITED-STATES OF PPP MODELS OF ALTERNANT HYDROCARBONS .1. QUALITATIVE RULES FOR EFFECT OF LIMITED CONFIGURATION INTERACTION [J].
CIZEK, J ;
PALDUS, J ;
HUBAC, I .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) :951-970
[4]   CORRELATION COEFFICIENTS FOR ELECTRONIC WAVE FUNCTIONS [J].
KUTZELNIGG, W ;
DELRE, G ;
BERTHIER, G .
PHYSICAL REVIEW, 1968, 172 (01) :49-+
[5]   CONFIGURATION INTERACTION CALCULATIONS ON PLANAR (PI,PISTAR)-1 STATE OF ETHYLENE [J].
MCMURCHIE, LE ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (07) :2959-2971
[7]   ON ORIGIN OF SPIN-HAMILTONIAN PARAMETERS [J].
MCWEENY, R .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (05) :1717-&
[8]   ZERO-FIELD SPLITTING OF MOLECULAR ZEEMAN LEVELS [J].
MCWEENY, R .
JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (02) :399-&
[9]   SOME RECENT ADVANCES IN DENSITY MATRIX THEORY [J].
MCWEENY, R .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :335-369
[10]  
McWeeny R., 1968, INT J QUANTUM CHEM, V2, P187