REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY ATOMIC MULTIPOLE AND BOND DIPOLE MODELS

被引:165
作者
WILLIAMS, DE
机构
关键词
D O I
10.1002/jcc.540090705
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:745 / 763
页数:19
相关论文
共 41 条
[1]   APPROXIMATE EXPRESSION OF THE ELECTROSTATIC MOLECULAR-POTENTIAL FOR BENZENIC COMPOUNDS [J].
AGRESTI, A ;
BONACCORSI, R ;
TOMASI, J .
THEORETICA CHIMICA ACTA, 1979, 53 (03) :215-220
[2]  
[Anonymous], 1982, ACS MONOGRAPH
[3]  
BENEDETTI E, 1977, 5TH P AM PEPT S
[4]   AN EFFECTIVE PAIR POTENTIAL FOR LIQUID ACETONITRILE [J].
BOHM, HJ ;
MCDONALD, IR ;
MADDEN, PA .
MOLECULAR PHYSICS, 1983, 49 (02) :347-360
[5]   REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY A NET ATOMIC CHARGE MODEL [J].
COX, SR ;
WILLIAMS, DE .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (03) :304-323
[6]   STUDY OF THE ORIENTATION OF THIOUREA ADSORBED ON ALUMINUM-OXIDE BY TUNNELING SPECTROSCOPY .1. DETERMINATION OF PARTIAL CHARGES FROM MOLECULAR ELECTROSTATIC POTENTIAL CALCULATIONS FOR THIOUREA AND UREA [J].
CROWDER, CD ;
ALLDREDGE, GP ;
WHITE, HW .
PHYSICAL REVIEW B, 1985, 31 (10) :6676-6684
[7]   INVESTIGATION OF THE DIFFERENCES IN STABILITY OF THE OC ... HF AND CO ... HF COMPLEXES [J].
CURTISS, LA ;
POCHATKO, DJ ;
REED, AE ;
WEINHOLD, F .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (06) :2679-2687
[8]   A COMPUTER-SIMULATION STUDY OF THE DIELECTRIC-PROPERTIES OF A MODEL OF METHYL CYANIDE .1. THE RIGID DIPOLE CASE [J].
EDWARDS, DMF ;
MADDEN, PA ;
MCDONALD, IR .
MOLECULAR PHYSICS, 1984, 51 (05) :1141-1161
[9]  
FRISCH M, 1987, GAUSSIAN 86 RELEASE
[10]   ENERGY FUNCTIONS FOR PEPTIDES AND PROTEINS .2. AMIDE HYDROGEN-BOND AND CALCULATION OF AMIDE CRYSTAL PROPERTIES [J].
HAGLER, AT ;
LIFSON, S .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (17) :5327-5335