CALCULATED BARRIER HEIGHTS FOR OH+C2H2 AND OH+C2H4 USING UNRESTRICTED MOLLER-PLESSET PERTURBATION-THEORY WITH SPIN ANNIHILATION

被引：125

作者：

SOSA, C ^{[1
]}

SCHLEGEL, HB ^{[1
]}

机构：

[1] WAYNE STATE UNIV, DEPT CHEM, DETROIT, MI 48202 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1987年 / 109卷 / 14期

关键词：

D O I：

10.1021/ja00248a012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：4193 / 4198

页数：6

共 53 条

[31]

PASTRANA A, 1974, INT J CHEM KINET, V6, P587

[32] KINETICS OF REACTIONS OF OH RADICALS WITH C2H2 AND CO [J].

PERRY, RA ;

ATKINSON, R ;

PITTS, JN .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (12) :5577-5584

[33]

Pople J. A., 1979, International Journal of Quantum Chemistry, P225

[34] HYDROGEN-BONDS BETWEEN HYDROGEN HALIDES AND UNSATURATED-HYDROCARBONS [J].

POPLE, JA ;

FRISCH, MJ ;

DELBENE, JE .

CHEMICAL PHYSICS LETTERS, 1982, 91 (03) :185-189

[35] SELF-CONSISTENT ORBITALS FOR RADICALS [J].

POPLE, JA ;

NESBET, RK .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (03) :571-572

[36]

POPLE JA, 1981, INT J QUANTUM CHEM, P269

[37] THE MICROWAVE-SPECTRUM AND MOLECULAR-STRUCTURE OF THE ACETYLENE-HF COMPLEX [J].

READ, WG ;

FLYGARE, WH .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (05) :2238-2246

[38] OPTIMIZATION OF EQUILIBRIUM GEOMETRIES AND TRANSITION STRUCTURES [J].

SCHLEGEL, HB .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (02) :214-218

[39] POTENTIAL-ENERGY CURVES USING UNRESTRICTED MOLLER-PLESSET PERTURBATION-THEORY WITH SPIN ANNIHILATION [J].

SCHLEGEL, HB .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4530-4534

[40] ABINITIO MOLECULAR-ORBITAL STUDIES OF H+C2H4 AND F+C2H4 .1. COMPARISON OF THE EQUILIBRIUM GEOMETRIES, TRANSITION STRUCTURES, AND VIBRATIONAL FREQUENCIES [J].

SCHLEGEL, HB .

JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (25) :4878-4882

← 1 2 3 4 5 6 →