AB-INITIO MOLECULAR-ORBITAL THEORY

被引：359

作者：

HEHRE, WJ ^{[1
]}

机构：

[1] UNIV CALIF IRVINE, DEPT CHEM, IRVINE, CA 92717 USA

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 1976年 / 9卷 / 11期

关键词：

D O I：

10.1021/ar50107a003

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：399 / 406

页数：8

共 48 条

[1] EXTENDED BASIS SET STUDIES OF HYDROCARBON MOLECULAR-ORBITAL ENERGIES
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. CHEMICAL PHYSICS LETTERS, 1975, 36 (01) : 1 - 5
[2] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .21. ROTATIONAL POTENTIALS FOR GEMINAL METHYL-GROUPS
CREMER, D
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (22) : 6900 - 6903
[3] CONFORMATIONAL STUDIES OF 1,3-DIENES
DEVAQUET, AJP
TOWNSHEND, RE
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (14) : 4068 - 4076
[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[5] Near Hartree-Fock energy and equilibrium geometry of CH5+
Dyczmons, V.
Staemmler, V.
Kutzelnigg, W.
[J]. CHEMICAL PHYSICS LETTERS, 1970, 5 (06) : 361 - 366
[6] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES
HARIHARA.PC
POPLE, JA
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (03): : 213 - 222
[7] ACCURACY OF AH EQUILIBRIUM GEOMETRIES BY SINGLE DETERMINANT MOLECULAR-ORBITAL THEORY
HARIHARAN, PC
POPLE, JA
[J]. MOLECULAR PHYSICS, 1974, 27 (01) : 209 - 214
[8] EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS
HARIHARAN, PC
POPLE, JA
[J]. CHEMICAL PHYSICS LETTERS, 1972, 16 (02) : 217 - +
[9] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION
HEHRE, WJ
DITCHFIELD, R
RADOM, L
POPLE, JA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) : 4796 - +
[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .13. EXTENDED GAUSSIAN-TYPE BASIS FOR BORON
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (08) : 4233 - &

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