ABINITIO SCF COMPUTATIONS ON TOLUENE AND TOLUENIUM ION USING A LARGE CONTRACTED GAUSSIAN BASIS SET

被引：25

作者：

ERMLER, WC ^{[1
]}

MULLIKEN, RS ^{[1
]}

机构：

[1] UNIV CHICAGO,DEPT CHEM,CHICAGO,IL 60637

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1978年 / 100卷 / 06期

关键词：

D O I：

10.1021/ja00474a001

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：1647 / 1653

页数：7

相关论文

共 6 条

[1] HYPERCONJUGATION .1. CONJUGATION AND HYPERCONJUGATION ENERGIES
COULSON, CA
CRAWFORD, VA
[J]. JOURNAL OF THE CHEMICAL SOCIETY, 1953, (JUL): : 2052 - 2058
[2] PROTON AFFINITIES OF TOLUENE
DEVLIN, JL
WOLF, JF
TAFT, RW
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (07) : 1990 - 1992
[3] ABINITIO SCF COMPUTATIONS ON BENZENE AND BENZENIUM ION USING A LARGE CONTRACTED GAUSSIAN BASIS SET
ERMLER, WC
MULLIKEN, RS
CLEMENTI, E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (02) : 388 - 394
[4] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .12. CONFORMATIONS, STABILITIES, AND CHARGE DISTRIBUTIONS IN MONOSUBSTITUTED BENZENES
HEHRE, WJ
POPLE, JA
RANDOM, L
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (05) : 1496 - &
[5] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .3. AB-INITIO STUDIES OF CHARGE DISTRIBUTION USING A MINIMAL SLATER-TYPE BASIS
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (08) : 2191 - +
[6] RUDOLPH HD, 1967, Z NATURFORSCH PT A, VA 22, P940