ALL VALENCE ELECTRON WAVEFUNCTIONS AND ELECTROSTATIC MOLECULAR POTENTIALS UNDER ZERO DIFFERENTIAL OVERLAP APPROXIMATION

被引：9

作者：

CABALLOL, R ^{[1
]}

GALLIFA, R ^{[1
]}

MARTIN, M ^{[1
]}

CARBO, R ^{[1
]}

机构：

[1] INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1974年 / 25卷 / 01期

关键词：

D O I：

10.1016/0009-2614(74)80339-8

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：89 / 91

页数：3

共 13 条

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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 ;

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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]

CARBO R, UNPUBLISHED WORK

[8] PROTONATION OF 3-MEMBERED RING MOLECULES - AB-INITIO SCF VERSUS ELECTROSTATIC PICTURE OF PROTON APPROACH [J].

GHIO, C ;

TOMASI, J .

THEORETICA CHIMICA ACTA, 1973, 30 (02) :151-158

[9] MOLECULAR ELECTROSTATIC POTENTIALS - COMPARISON OF AB-INITIO AND CNDO RESULTS [J].

GIESSNER.C ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1972, 25 (01) :83-&

[10] ON THE NON-ORTHOGONALITY PROBLEM CONNECTED WITH THE USE OF ATOMIC WAVE FUNCTIONS IN THE THEORY OF MOLECULES AND CRYSTALS [J].

LOWDIN, PO .

JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (03) :365-375

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