INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES

被引：15706

作者：

HARIHARA.PC ^{[1
]}

POPLE, JA ^{[1
]}

机构：

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

来源：

THEORETICA CHIMICA ACTA | 1973年 / 28卷 / 03期

关键词：

D O I：

10.1007/BF00533485

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：213 / 222

页数：10

共 17 条

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[3] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) : 3958 - &
[4] HANKINS ED, 1970, J CHEM PHYS, V53, P4544
[5] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION
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[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
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[7] CONFIGURATION INTERACTION WAVEFUNCTIONS AND COMPUTED INVERSION BARRIERS FOR NH3 AND CH3-
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) : 4337 - +
[8] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .1. SUBSTITUENT EFFECTS AND DIPOLE MOMENTS
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[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) : 4253 - &
[9] SELF-CONSISTENT ORBITALS FOR RADICALS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (03) : 571 - 572
[10] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS
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[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (21) : 5339 - &

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