THE VINYLIDENE-ACETYLENE ISOMERIZATION BARRIER

被引：169

作者：

KRISHNAN, R ^{[1
]}

FRISCH, MJ ^{[1
]}

POPLE, JA ^{[1
]}

SCHLEYER, PV ^{[1
]}

机构：

[1] UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,D-8520 ERLANGEN,FED REP GER

来源：

CHEMICAL PHYSICS LETTERS | 1981年 / 79卷 / 03期

关键词：

D O I：

10.1016/0009-2614(81)85003-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：408 / 411

页数：4

共 20 条

[1] THEORETICAL STUDIES OF LOW-LYING STATES OF VINYLIDENE
DAVIS, JH
GODDARD, WA
HARDING, LB
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (09) : 2919 - 2925
[2] STRUCTURES AND ENERGIES OF CUMULENE CARBENES
DYKSTRA, CE
PARSONS, CA
OATES, CL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (08) : 1962 - 1965
[3] VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION
DYKSTRA, CE
SCHAEFER, HF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (05) : 1378 - 1382
[4] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES
HARIHARA.PC
POPLE, JA
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (03): : 213 - 222
[5] NONEMPIRICAL LCAO MO SCF CALCULATION ON ACETYLENE, VINYLIDENE CARBENNE, AND VINYL CATION
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YATES, K
CSIZMADI.IG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) : 3835 - &
[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS
KRISHNAN, R
BINKLEY, JS
SEEGER, R
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) : 650 - 654
[7] APPROXIMATE 4TH-ORDER PERTURBATION-THEORY OF ELECTRON CORRELATION ENERGY
KRISHNAN, R
POPLE, JA
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (01) : 91 - 100
[8] CONTRIBUTION OF TRIPLE SUBSTITUTIONS TO THE ELECTRON CORRELATION-ENERGY IN 4TH ORDER PERTURBATION-THEORY
KRISHNAN, R
FRISCH, MJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (07) : 4244 - 4245
[9] LATHAN WA, 1974, PROGR PHYS ORG CHEM, V11, P175
[10] Pople J. A., 1979, International Journal of Quantum Chemistry, P225

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