ELECTROSTATIC MOLECULAR POTENTIALS - MULLIKEN APPROXIMATION

被引:15
作者
CARBO, R [1 ]
MARTIN, M [1 ]
机构
[1] INST QUIM SARRIA,DEPT QUIM ORG,SECT QUIM CUANTICA,BARCELONA-17,SPAIN
关键词
D O I
10.1002/qua.560090202
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:193 / 214
页数:22
相关论文
共 32 条
[1]   ELECTROSTATIC MOLECULAR POTENTIAL FOR IMIDAZOLE, PYRAZOLE, OXAZOLE AND ISOXAZOLE [J].
BERTHIER, G ;
BONACCOR.R ;
TOMASI, J ;
SCROCCO, E .
THEORETICA CHIMICA ACTA, 1972, 26 (01) :101-&
[2]   MOLECULAR SCF CALCULATIONS FOR GROUND STATE OF SOME 3-MEMBERED RING MOLECULES - (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, AND N2CH2 [J].
BONACCOR.R ;
SCROCCO, E ;
TOMASI, J .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5270-&
[3]   THEORETICAL INVESTIGATIONS ON SOLVATION PROCESS .1. A SIMPLE MODEL FOR DIMERIC WATER ASSOCIATE [J].
BONACCOR.R ;
PETRONGO.C ;
SCROCCO, E ;
TOMASI, J .
THEORETICA CHIMICA ACTA, 1971, 20 (04) :331-&
[4]   N- VERSUS O-PROTON AFFINITIES OF AMIDE GROUP - AB-INITIO ELECTROSTATIC MOLECULAR POTENTIALS [J].
BONACCORSI, R ;
TOMASI, J ;
SCROCCO, E ;
PULLMAN, A .
CHEMICAL PHYSICS LETTERS, 1972, 12 (04) :622-+
[5]   MOLECULAR ELECTROSTATIC POTENTIALS FOR NUCLEIC-ACID BASES - ADENINE, THYMINE, AND CYTOSINE [J].
BONACCORSI, R ;
TOMASI, J ;
SCROCCO, E ;
PULLMAN, A .
THEORETICA CHIMICA ACTA, 1972, 24 (01) :51-+
[6]   MOLECULAR SCF CALCULATIONS FOR GROUND STATE OF SOME 3-MEMBERED RING MOLECULES - CIS AND TRANS DIAZIRIDINE, OXAZIRIDINE AND CORRESPONDING IMMINIUM IONS [J].
BONACCORSI, R ;
SCROCCO, E ;
TOMASI, J .
THEORETICA CHIMICA ACTA, 1971, 21 (01) :17-+
[7]   APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .1. ANALYSIS OF POSSIBLE INTEGRAL APPROXIMATIONS [J].
BROWN, RD ;
ROBY, KR .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :175-+
[8]  
CABALLOL DT, 1974, CHEM PHYS LETT, V25, P89
[9]  
CARBO R, 1970, AN FIS, V66, P401
[10]  
CARBO R, 1970, AN FIS, V66, P271