SOME DEFICIENCIES OF MINDO-3 SEMIEMPIRICAL THEORY

被引：55

作者：

POPLE, JA ^{[1
]}

机构：

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

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1975年 / 97卷 / 18期

关键词：

D O I：

10.1021/ja00851a062

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：5306 / 5308

页数：3

共 9 条

[1] GROUND-STATES OF MOLECULES .27. MINDO-3 CALCULATIONS FOR CHON SPECIES [J].

BINGHAM, RC ;

DEWAR, MJS ;

LO, DH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1302-1306

[2] GROUND-STATES OF MOLECULES .26. MINDO-3 CALCULATIONS FOR HYDROCARBONS [J].

BINGHAM, RC ;

DEWAR, MJS ;

LO, DH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1294-1301

[3] GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].

BINGHAM, RC ;

DEWAR, MJS ;

LO, DH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293

[4]

BINGHAM RC, 1975, J AM CHEM SOC, V97, P1311

[5] EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].

HARIHARAN, PC ;

POPLE, JA .

CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+

[6] 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-+

[7]

HEHRE WJ, TO BE PUBLISHED

[8]

HEHRE WJ, 1996, J AM CHEM SOC, V92, P47

[9] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS [J].

RADOM, L ;

LATHAN, WA ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (21) :5339-&

← 1 →