SEMIEMPIRICAL MODEL FOR 2-CENTER REPULSION INTEGRALS IN NDDO APPROXIMATION

被引：201

作者：

DEWAR, MJS ^{[1
]}

THIEL, W ^{[1
]}

机构：

[1] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712

来源：

THEORETICA CHIMICA ACTA | 1977年 / 46卷 / 02期

关键词：

D O I：

10.1007/BF00548085

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 / 104

页数：16

共 28 条

[1] GROUND STATES OF SIGMA-BONDED MOLECULES .4. MINDO METHOD AND ITS APPLICATION TO HYDROCARBONS
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[2] GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD
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[3] C-H ACIDITY - COMPARATIVE CNDO-2 AND NDDO CALCULATIONS ON REACTIVITY OF AZABENZENES
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[6] SPO (SPLIT P-ORBITAL) METHOD AND ITS APPLICATION TO ETHYLENE
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[7] SP-O (SPLIT-P-ORBITAL) METHOD .2. FURTHER DEFINITION AND APPLICATION TO ACETYLENE
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[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 264 (1318) : 431 - +
[8] GROUND-STATES OF SIGMA-BONDED MOLECULES .17. FLUORINE-COMPOUNDS
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[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (15) : 5296 - &
[9] SPLIT P-ORBITAL (SPO) METHOD .3. RELATIONSHIP TO OTHER MO TREATMENTS AND APPLICATION TO BENZENE, BUTADIENE, AND NAPHTHALENE
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[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1962, 66 (12) : 2310 - &
[10] GROUND STATES OF SIGMA-BONDED MOLECULES .9. MINDO-2 METHOD
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[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (03) : 590 - +

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