NONEMPIRICAL ATOM-ATOM POTENTIALS FOR MAIN COMPONENTS OF INTERMOLECULAR INTERACTION ENERGY

被引:29
作者
SOKALSKI, WA
LOWREY, AH
ROSZAK, S
LEWCHENKO, V
BLAISDELL, J
HARIHARAN, PC
KAUFMAN, JJ
机构
关键词
D O I
10.1002/jcc.540070511
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:693 / 700
页数:8
相关论文
共 59 条
[1]   DO ELECTROSTATIC INTERACTIONS PREDICT STRUCTURES OF VAN DER WAALS MOLECULES - COMMENTS [J].
BAIOCCHI, FA ;
REIHER, W ;
KLEMPERER, W .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (12) :6428-6429
[2]   PARAMETERIZATION OF SITE SITE POTENTIALS IN THE SPHERICAL EXPANSION FORMALISM - A POINT-CHARGE MODEL FOR THE ELECTROSTATIC INTERACTION OF THE AZA-BENZENE MOLECULES [J].
BAUER, GEW ;
HUISZOON, C .
MOLECULAR PHYSICS, 1982, 47 (03) :565-583
[3]   N-2-N-2 INTERACTION POTENTIAL FROM ABINITIO CALCULATIONS, WITH APPLICATION TO THE STRUCTURE OF (N-2)2 [J].
BERNS, RM ;
VANDERAVOIRD, A .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (11) :6107-6116
[4]   AN EFFECTIVE PAIR POTENTIAL FOR LIQUID ACETONITRILE [J].
BOHM, HJ ;
MCDONALD, IR ;
MADDEN, PA .
MOLECULAR PHYSICS, 1983, 49 (02) :347-360
[5]   INTERMOLECULAR POTENTIALS FOR CH4, CH3F, CHF3, CH3CL, CH2CL2, CH3CN AND CO2 [J].
BOHM, HJ ;
AHLRICHS, R ;
SCHARF, P ;
SCHIFFER, H .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (03) :1389-1395
[6]   ANALYTICAL POTENTIALS FROM ABINITIO COMPUTATIONS FOR INTERACTION BETWEEN BIOMOLECULES .3. RELIABILITY AND TRANSFERABILITY OF PAIR POTENTIALS [J].
BOLIS, G ;
CLEMENTI, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (17) :5550-5557
[7]   INTERACTION OF METHANE AND METHANOL WITH WATER [J].
BOLIS, G ;
CLEMENTI, E ;
WERTZ, DH ;
SCHERAGA, HA ;
TOSI, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (03) :355-360
[8]   THE INTERMOLECULAR POTENTIAL OF HF [J].
BROBJER, JT ;
MURRELL, JN .
MOLECULAR PHYSICS, 1983, 50 (05) :885-899
[9]  
BROMAGE GE, 1983, COMP PHYS COMMUN, V30, P223
[10]   DO ELECTROSTATIC INTERACTIONS PREDICT STRUCTURES OF VANDERWAALS MOLECULES [J].
BUCKINGHAM, AD ;
FOWLER, PW .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (12) :6426-6428