MOLECULAR-ORBITAL STUDIES OF ELECTRON DONOR-ACCEPTOR COMPLEXES .2. CARBONYL CYANIDE BENZENE COMPLEX AND DISPERSION ENERGY CONTRIBUTION

被引:78
作者
LATHAN, WA [1 ]
PACK, GR [1 ]
MOROKUMA, K [1 ]
机构
[1] UNIV ROCHESTER,DEPT CHEM,ROCHESTER,NY 14627
关键词
D O I
10.1021/ja00856a004
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:6624 / 6628
页数:5
相关论文
共 39 条
[1]   AB INITIO CALCULATION OF HELIUM-HELIUM 1SIGMAG+ POTENTIAL AT INTERMEDIATE AND LARGE SEPARATIONS [J].
BERTONCI.P ;
WAHL, AC .
PHYSICAL REVIEW LETTERS, 1970, 25 (15) :991-&
[2]   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
[3]   PERTURBATIVE AB-INITIO CALCULATIONS OF INTERMOLECULAR ENERGIES .3. WATER DIMER [J].
DAUDEY, JP .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :29-43
[4]   SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J].
DIERCKSEN, GHF ;
KRAEMER, WP ;
ROOS, BO .
THEORETICA CHIMICA ACTA, 1975, 36 (04) :249-274
[5]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[6]  
Foster R., 1969, ORGANIC CHARGE TRANS
[7]   GAS-PHASE CHARGE-TRANSFER COMPLEXATION OF CARBONYL CYANIDE AS ACCEPTOR [J].
FUENO, T ;
YONEZAWA, Y .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1972, 45 (01) :52-+
[8]   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-+
[9]   WATER MOLECULE INTERACTIONS [J].
HANKINS, D ;
MOSKOWITZ, JW ;
STILLINGER, FH .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (12) :4544-+
[10]  
HERZBERG G, 1966, ELECTRONIC SPECTRA P