NECESSARY CONDITIONS FOR THE CALCULATION OF USEFUL ELECTROSTATIC ISOPOTENTIAL MAPS FROM CNDO-INDO WAVEFUNCTIONS

被引：13

作者：

DUBEN, AJ

机构：

来源：

THEORETICA CHIMICA ACTA | 1981年 / 59卷 / 01期

关键词：

D O I：

10.1007/BF00574438

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：81 / 85

页数：5

共 11 条

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[5] IMPORTANCE OF INCLUDING MONOATOMIC OVERLAP DENSITIES IN CALCULATION OF CNDO/2 CHARGE DISTRIBUTIONS [J].

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MIERTUS, S ;

KYSEL, O .

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[7] QUANTUM-CHEMICAL STUDY OF RADICAL IONS AND MOLECULES INCORPORATING SOLVENT EFFECT .3. CALCULATION OF ELECTRONIC-SPECTRA OF CONJUGATED RADICAL-ANIONS IN CNDO AND INDO APPROXIMATIONS BY LONGUET-HIGGINS-POPLE AND ROOTHAAN RESTRICTED METHODS [J].

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KYSEL, O .

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[8]

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[9]

MIERTUS S, UNPUBLISHED

[10] ELECTROSTATIC ISOPOTENTIAL MAPS FOR LARGE BIOMOLECULES [J].

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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 16 (02) :265-272

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