AN EFFECTIVE HAMILTONIAN-FORMALISM FOR THE COMPUTATION OF DIABATIC SURFACES

被引:0
作者
BERNARDI, F [1 ]
PALEOLOG, SAHD [1 ]
MCDOUALL, JJW [1 ]
ROBB, MA [1 ]
机构
[1] UNIV LONDON KINGS COLL, DEPT CHEM, LONDON WC2R 2LS, ENGLAND
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1986年 / 31卷 / 1-2期
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D O I
暂无
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
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页码:23 / 38
页数:16
相关论文
共 26 条
[1]   AN MC-SCF STUDY OF THE THERMAL CYCLO-ADDITION OF 2 ETHYLENES [J].
BERNARDI, F ;
BOTTONI, A ;
ROBB, MA ;
SCHLEGEL, HB ;
TONACHINI, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (08) :2260-2264
[2]   A MULTI-REFERENCE APPROACH TO ENERGY DECOMPOSITION FOR MOLECULAR-INTERACTIONS [J].
BERNARDI, F ;
ROBB, MA .
MOLECULAR PHYSICS, 1983, 48 (06) :1345-1355
[3]   AN MC-SCF STUDY OF [1,3] AND [1,2] SIGMATROPIC SHIFTS IN PROPENE [J].
BERNARDI, F ;
ROBB, MA ;
SCHLEGEL, HB ;
TONACHINI, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (05) :1198-1202
[4]  
BERNARDI F, UNPUB J AM CHEM SOC
[5]  
BERNARDI F, 1984, FARADAY S CHEM SOC, V19, P10
[6]  
BERNARDI F, 1984, J AM CHEM SOC, V54, P106
[7]  
BERNARDI F, J AM CHEM SOC
[8]   SUR LA THEORIE DES PERTURBATIONS DES ETATS LIES [J].
BLOCH, C .
NUCLEAR PHYSICS, 1958, 6 (03) :329-347
[9]  
BRANDOW BH, 1977, ADV QUANTUM CHEM, V10, P187
[10]   DIRECT DETERMINATION OF EFFECTIVE-HAMILTONIANS BY WAVE-OPERATOR METHODS .1. GENERAL FORMALISM [J].
DURAND, P .
PHYSICAL REVIEW A, 1983, 28 (06) :3184-3192