CONCERTED DIHYDROGEN EXCHANGE BETWEEN ETHANE AND ETHYLENE - SCF AND FORS CALCULATIONS OF THE BARRIER

被引：81

作者：

FELLER, DF

SCHMIDT, MW

RUEDENBERG, K

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,AMES LAB,AMES,IA 50011

[2] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1982年 / 104卷 / 04期

关键词：

D O I：

10.1021/ja00368a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：960 / 967

页数：8

相关论文

共 29 条

[1] EVEN-TEMPERED ATOMIC ORBITALS .6. OPTIMAL ORBITAL EXPONENTS AND OPTIMAL CONTRACTIONS OF GAUSSIAN PRIMITIVES FOR HYDROGEN, CARBON, AND OXYGEN IN MOLECULES
BARDO, RD
RUEDENBERG, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) : 918 - 931
[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 939 - 947
[3] ELECTRONIC REARRANGEMENTS DURING CHEMICAL-REACTIONS .2. PLANAR DISSOCIATION OF ETHYLENE
CHEUNG, LM
SUNDBERG, KR
RUEDENBERG, K
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 16 (05) : 1103 - 1139
[4] CHEUNG LM, 1979, J AM CHEM SOC, V100, P8024
[5] STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .17. ANALYSIS OF FORMATION OF ACETYLENE, ETHYLENE, AND ETHANE MOLECULES IN HARTREE-FOCK MODEL
CLEMENTI, E
POPKIE, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (11) : 4870 - &
[6] Dunning T., 1977, METHODS ELECT STRUCT, P1
[7] DUPUIS M, 1980, QG01GAMESS PROGR, V1
[8] LOCALIZED ATOMIC AND MOLECULAR ORBITALS
EDMISTON, C
RUEDENBERG, K
[J]. REVIEWS OF MODERN PHYSICS, 1963, 35 (03) : 457 - &
[9] ELBERT ST, 1980, QM01ALIS PROGR, V1
[10] THEORETICAL-STUDY OF CONCERTED VS STEPWISE FRAGMENTATION OF 2-CARBENA-1,3-DIOXOLANE
FELLER, D
DAVIDSON, ER
BORDEN, WT
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (10) : 2558 - 2560