VINYLIDENE - A VERY SHALLOW MINIMUM ON THE C2H2 POTENTIAL-ENERGY SURFACE - STATIC AND DYNAMICAL CONSIDERATIONS

被引：190

作者：

OSAMURA, Y

SCHAEFER, HF

GRAY, SK

MILLER, WH

机构：

[1] UNIV CALIF LAWRENCE LIVERMORE LAB, DEPT CHEM & MAT, LIVERMORE, CA 94550 USA

[2] UNIV TEXAS, DEPT CHEM, AUSTIN, TX 78712 USA

[3] UNIV TEXAS, INST THEORET CHEM, AUSTIN, TX 78712 USA

[4] UNIV CALIF BERKELEY, LAWRENCE BERKELEY LAB, DEPT CHEM, LIVERMORE, CA 94720 USA

[5] UNIV CALIF BERKELEY, LAWRENCE BERKELEY LAB, MAT & MOL RES DIV, LIVERMORE, CA 94720 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1981年 / 103卷 / 08期

关键词：

D O I：

10.1021/ja00398a005

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1904 / 1907

页数：4

共 42 条

[1] GROUND-STATES OF MOLECULES .19. CARBENE AND ITS REACTIONS
BODOR, N
WASSON, JS
DEWAR, MJS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (26) : 9095 - 9102
[2] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
BROOKS, BR
LAIDIG, WD
SAXE, P
GODDARD, JD
YAMAGUCHI, Y
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) : 4652 - 4653
[3] LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
BROOKS, BR
LAIDIG, WD
SAXE, P
HANDY, NC
SCHAEFER, HF
[J]. PHYSICA SCRIPTA, 1980, 21 (3-4) : 312 - 322
[4] GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS
BROOKS, BR
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (11) : 5092 - 5106
[5] ABSENCE OF AN ENERGETICALLY VIABLE PATHWAY FOR TRIPLET 1,2 HYDROGEN SHIFTS - A THEORETICAL-STUDY OF VINYLIDENE-ACETYLENE ISOMERIZATION
CONRAD, MP
SCHAEFER, HF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (25) : 7820 - 7823
[6] Davidson E., 1974, WORLD QUANTUM CHEM, P17
[7] 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
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[9] 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
[10] ON STABILIZING A SINGLET METHYLENE
GLEITER, R
HOFFMANN, R
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1968, 90 (20) : 5457 - &

← 1 2 3 4 5 →