NEW ENERGY DECOMPOSITION SCHEME FOR MOLECULAR-INTERACTIONS WITHIN HARTREE-FOCK APPROXIMATION

被引:2099
作者
KITAURA, K [1 ]
MOROKUMA, K [1 ]
机构
[1] UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
关键词
D O I
10.1002/qua.560100211
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:325 / 340
页数:16
相关论文
共 21 条
[1]  
Abrikosov A. A., 1965, QUANTUM FIELD THEORE
[2]   SCF PERTURBATION-THEORY AND INTERMOLECULAR INTERACTIONS [J].
BASILEVSKY, MV ;
BERENFELD, MM .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1972, 6 (03) :555-+
[3]   PERTURBATIVE AB-INITIO CALCULATIONS OF INTERMOLECULAR ENERGIES .1. METHOD [J].
DAUDEY, JP ;
CLAVERIE, P ;
MALRIEU, JP .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :1-15
[4]   NON-EMPIRICAL STUDY OF HYDROGEN BOND BETWEEN PEPTIDE UNITS [J].
DREYFUS, M ;
PULLMAN, A .
THEORETICA CHIMICA ACTA, 1970, 19 (01) :20-+
[5]   INTERMOLECULAR PERTURBATION APPROACH TO CYCLOADDITION OF CARBENES TOWARD OLEFINS - REACTION PATH AND STEREOSELECTIVITY [J].
FUENO, T ;
TATSUMI, K ;
YAMAGUCH.K ;
NAGASE, S .
THEORETICA CHIMICA ACTA, 1972, 26 (01) :43-&
[6]   MOLECULAR-ORBITAL CALCULATIONS OF ELECTRONIC-STRUCTURE OF BORAZANE [J].
FUJIMOTO, H ;
KATO, S ;
YAMABE, S ;
FUKUI, K .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (02) :572-578
[7]   AN MO-THEORETICAL INTERPRETATION OF NATURE OF CHEMICAL REACTIONS .I. PARTITIONING ANALYSIS OF INTERACTION ENERGY [J].
FUKUI, K ;
FUJIMOTO, H .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1968, 41 (09) :1989-+
[8]  
HEHRE WJ, GAUSSIAN 70
[9]   MOLECULAR-ORBITAL STUDIES OF HYDROGEN-BONDS .6. ORIGIN OF RED SHIFT OF PI-PI-STAR TRANSITIONS - TRANS-ACROLEIN-WATER COMPLEX [J].
IWATA, S ;
MOROKUMA, K .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (05) :966-970
[10]   MOLECULAR-ORBITAL STUDIES OF HYDROGEN-BONDS .5. ANALYSIS OF HYDROGEN-BOND ENERGY BETWEEN LOWER EXCITED-STATES OF H2CO AND H2O [J].
IWATA, S ;
MOROKUMA, K .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (23) :7563-7575