AB-INITIO MOLECULAR-ORBITAL THEORY

被引:381
作者
HEHRE, WJ [1 ]
机构
[1] UNIV CALIF IRVINE, DEPT CHEM, IRVINE, CA 92717 USA
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
收藏
页码:399 / 406
页数:8
相关论文
共 48 条
[1]   EXTENDED BASIS SET STUDIES OF HYDROCARBON MOLECULAR-ORBITAL ENERGIES [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
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 [J].
CREMER, D ;
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (22) :6900-6903
[3]   CONFORMATIONAL STUDIES OF 1,3-DIENES [J].
DEVAQUET, AJP ;
TOWNSHEND, RE ;
HEHRE, WJ .
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 [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[5]   Near Hartree-Fock energy and equilibrium geometry of CH5+ [J].
Dyczmons, V. ;
Staemmler, V. ;
Kutzelnigg, W. .
CHEMICAL PHYSICS LETTERS, 1970, 5 (06) :361-366
[6]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[7]   ACCURACY OF AH EQUILIBRIUM GEOMETRIES BY SINGLE DETERMINANT MOLECULAR-ORBITAL THEORY [J].
HARIHARAN, PC ;
POPLE, JA .
MOLECULAR PHYSICS, 1974, 27 (01) :209-214
[8]   EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].
HARIHARAN, PC ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+
[9]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION [J].
HEHRE, WJ ;
DITCHFIELD, R ;
RADOM, L ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) :4796-+
[10]   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-&