SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS

被引：4005

作者：

BINKLEY, JS

POPLE, JA

HEHRE, WJ

机构：

[1] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213

[2] UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1980年 / 102卷 / 03期

关键词：

D O I：

10.1021/ja00523a008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：939 / 947

页数：9

共 21 条

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BINKLEY, JS ;

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[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .15. EXTENDED GAUSSIAN-TYPE BASIS SETS FOR LITHIUM, BERYLLIUM, AND BORON [J].

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JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (07) :2921-2923

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

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HEHRE, WJ ;

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[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .13. EXTENDED GAUSSIAN-TYPE BASIS FOR BORON [J].

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (08) :4233-&

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[9] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .3. AB-INITIO STUDIES OF CHARGE DISTRIBUTION USING A MINIMAL SLATER-TYPE BASIS [J].

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (08) :2191-+

[10] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .26. GEOMETRIES, ENERGIES, AND POLARITIES OF C4 HYDROCARBONS [J].

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (24) :6941-6955

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