INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR ELECTROSTATIC POTENTIALS

被引:21
作者
MO, O [1 ]
YANEZ, M [1 ]
机构
[1] UNIV AUTONOMA MADRID,FAC CIENCIAS,MADRID 34,SPAIN
来源
THEORETICA CHIMICA ACTA | 1978年 / 47卷 / 04期
关键词
D O I
10.1007/BF00549256
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:263 / 273
页数:11
相关论文
共 15 条
[1]   THEORETICAL INVESTIGATIONS ON SOLVATION PROCESS .2. MONOHYDRATED ASSOCIATES OF SOME 3-MEMBERED RING MOLECULES [J].
ALAGONA, G ;
SCROCCO, E ;
TOMASI, J ;
CIMIRAGL.R .
THEORETICA CHIMICA ACTA, 1972, 25 (01) :103-&
[2]   SCF MOS AND MOLECULAR PROPERTIES OF H2O [J].
ARRIGHINI, GP ;
GUIDOTTI, C ;
SALVETTI, O .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (03) :1037-+
[3]  
BERTHIER G, 1971, THEOR CHIM ACTA, V21, P17
[4]   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-&
[5]   THEORETICAL TREATMENT OF ELECTROPHILIC REACTIVITY IN NITROXIDES AND KETYL RADICALS THROUGH AB-INITIO MOLECULAR ELECTROSTATIC POTENTIALS [J].
ELLINGER, Y ;
SUBRA, R ;
BERTHIER, G ;
TOMASI, J .
JOURNAL OF PHYSICAL CHEMISTRY, 1975, 79 (22) :2440-2443
[6]   MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED WITH CNDO AND INDO WAVE-FUNCTIONS [J].
GIESSNER.C ;
PULLMAN, A .
THEORETICA CHIMICA ACTA, 1974, 33 (01) :91-94
[7]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[8]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].
HEHRE, WJ ;
DITCHFIELD, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+
[9]   ABINITIO STUDY OF EFFECT OF 3D ORBITALS OF PHOSPHORUS ON PROPERTIES OF PHOSPHATE GROUP [J].
PERAHIA, D ;
PULLMAN, A ;
BERTHOD, H .
THEORETICA CHIMICA ACTA, 1975, 40 (01) :47-60
[10]   MOLECULAR ELECTROSTATIC POTENTIALS .2. MECHANISTIC ASPECTS OF ELECTROPHILIC INTERACTIONS OF SOME 5-MEMBERED HETEROCYCLES [J].
POLITZER, P ;
WEINSTEIN, H .
TETRAHEDRON, 1975, 31 (08) :915-923