MOLECULAR ELECTROSTATIC POTENTIALS - COMPARISON OF AB-INITIO AND CNDO RESULTS

被引：188

作者：

GIESSNER.C

PULLMAN, A

机构：

来源：

THEORETICA CHIMICA ACTA | 1972年 / 25卷 / 01期

关键词：

D O I：

10.1007/BF00528261

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

页码：83 / &

共 20 条

[1] APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE [J].

AUNG, S ;

PITZER, RM ;

CHAN, SI .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2071-+

[2] REFINEMENT OF LCAO MO SCF WAVEFUNCTION AND RECALCULATION OF ONE-ELECTRON PROPERTIES FOR FORMALDEHYDE MOLECULE [J].

AUNG, S ;

PITZER, RM ;

CHAN, SI .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (09) :3457-&

[3] 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-&

[4] 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-&

[5] 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-+

[6]

BONACCORSI R, PRIVATE COMMUNICATIO

[7]

BONACCORSI R, 1970, QUANTUM ASPECTS HETE, V2, P181

[8]

BONACCORSI R, IN PRESS

[9]

GIESSNER.C, 1971, CR ACAD SCI C CHIM, V272, P750

[10] ON CALCULATION OF MOLECULAR DIPOLE MOMENTS [J].

GIESSNERPRETTRE, C ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1968, 11 (02) :159-+

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