MOLECULAR ELECTROSTATIC POTENTIALS FROM PCILO WAVE-FUNCTIONS

被引：0
作者：
LOCHMANN, R [1 ]
PEINEL, G [1 ]
WELLER, T [1 ]
机构：
[1] KARL MARX UNIV,SEKT PHYS,DDR-7010 LEIPZIG,GER DEM REP
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1981年 / 20卷 / 05期
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D O I：
暂无
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：
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页码：1197 / 1105
页数：93
相关论文
共 34 条
[1]   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-&
[2]   GROUP CONTRIBUTIONS TO ELECTROSTATIC MOLECULAR POTENTIAL [J].
BONACCORSI, R ;
SCROCCO, E ;
TOMASI, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (14) :4049-4054
[3]   BOND FUNCTION PARAMETER TRANSFERABILITY IN SO-2, SF-2 AND SO2F2 [J].
BURTON, PG ;
CARLSEN, NR .
CHEMICAL PHYSICS LETTERS, 1977, 46 (01) :48-52
[4]  
CABALLOL DT, 1974, CHEM PHYS LETT, V25, P89
[5]   LIMITS OF ELECTROSTATIC POTENTIAL PREDICTIONS - THEORETICAL-STUDY OF NITROUS-ACID AND PROTONATED DERIVATIVES [J].
DARGELOS, A ;
ELOUADI, S ;
LIOTARD, D ;
CHAILLET, M ;
ELGUERO, J .
CHEMICAL PHYSICS LETTERS, 1977, 51 (03) :545-551
[6]   DEPENDENCE OF ELECTROSTATIC MOLECULAR POTENTIAL UPON BASIS SET AND METHOD OF CALCULATION OF WAVE-FUNCTION - CASE OF GROUND 3A1(PI-]PI-STAR) AND 1A1(PI-]PI-STAR) STATES OF FORMALDEHYDE [J].
DAUDEL, R ;
LEROUZO, H ;
CIMIRAGLIA, R ;
TOMASI, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 13 (04) :537-552
[7]   LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .I. PERTURBATION CALCULATION OF GROUND STATE ENERGY [J].
DINER, S ;
MALRIEU, JP ;
CLAVERIE, P .
THEORETICA CHIMICA ACTA, 1969, 13 (01) :1-&
[8]   LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .3. ENERGY UP TO THIRD-ORDER IN ZERO-DIFFERENTIAL OVERLAP APPROXIMATION . APPLICATION TO SIGMA-ELECTRON SYSTEMS [J].
DINER, S ;
MALRIEU, JP ;
JORDAN, F ;
GILBERT, M .
THEORETICA CHIMICA ACTA, 1969, 15 (02) :100-&
[9]   MOLECULAR ELECTROSTATIC POTENTIALS - COMPARISON OF AB-INITIO AND CNDO RESULTS [J].
GIESSNER.C ;
PULLMAN, A .
THEORETICA CHIMICA ACTA, 1972, 25 (01) :83-&
[10]   MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED FROM CNDO WAVE-FUNCTIONS [J].
GIESSNERPRETTRE, C ;
PULLMAN, A .
THEORETICA CHIMICA ACTA, 1975, 37 (04) :335-339
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