EFFECT OF COUNTERPOISE CORRECTIONS ON THE COMPONENTS OF THE INTERACTION ENERGY IN THE FORMATE, ACETATE, AND PHOSPHATE WATER DIMERS - A STUDY OF BASIS SET EFFECTS

被引:30
作者
ALAGONA, G [1 ]
GHIO, C [1 ]
TOMASI, J [1 ]
机构
[1] UNIV PISA,DIPARTIMENTO CHIM & CHIM IND,I-56126 PISA,ITALY
关键词
D O I
10.1021/j100351a019
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:5401 / 5410
页数:10
相关论文
共 70 条
[1]   THE EFFECT OF FULL AND LIMITED COUNTERPOISE CORRECTIONS WITH DIFFERENT BASIS-SETS ON THE ENERGY AND THE EQUILIBRIUM DISTANCE OF HYDROGEN-BONDED DIMERS [J].
ALAGONA, G ;
GHIO, C ;
CAMMI, R ;
TOMASI, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 32 (02) :207-226
[2]   THE DECOMPOSITION OF THE SCF INTERACTION ENERGY IN HYDROGEN-BONDED DIMERS CORRECTED FOR BASIS SET SUPERPOSITION ERRORS - AN EXAMINATION OF THE BASIS SET DEPENDENCE [J].
ALAGONA, G ;
GHIO, C ;
CAMMI, R ;
TOMASI, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 32 (02) :227-248
[3]   BIFURCATED VS LINEAR HYDROGEN-BOND - DIMETHYL-PHOSPHATE AND FORMATE ANION INTERACTIONS WITH WATER [J].
ALAGONA, G ;
GHIO, C ;
KOLLMAN, P .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (16) :5226-5230
[4]  
ALAGONA G, 1988, MOL PHYSICS CHEM BIO, V2, P509
[5]  
ALAGONA G, IN PRESS
[6]  
ALAGONA G, 1987, VESTN SLOV KEM DRUS, V34, P149
[7]  
Andzelm J., 1984, GAUSSIAN BASIS SETS
[8]  
ARROYO ST, 1986, J MOL STRUCT THEOCHE, V136, P99
[9]   ELECTRON-DENSITY SUPERPOSITION ERRORS IN ETHYNYLLITHIUM [J].
BACHRACH, SM ;
STREITWIESER, A .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (08) :2283-2287
[10]   THE EFFECT OF BOND FUNCTIONS ON DISSOCIATION-ENERGIES [J].
BAUSCHLICHER, CW .
CHEMICAL PHYSICS LETTERS, 1985, 122 (06) :572-576