A quasiclassical trajectory study of the H2+H2 reaction

被引：24

作者：

Ceballos, A

Garcia, E

Rodríguez, A

Laganà, A

机构：

[1] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[2] Univ Salamanca, Dept Quim Fis, E-37008 Salamanca, Spain

[3] Univ Basque Country, Dept Quim Fis, Vitoria 01006, Spain

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 305卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00409-1

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：

A study of the H-2 + H-2 reaction using a reduced dimensionality model and a full dimensional quasiclassical trajectory treatment has been carried out to investigate the validity of the model (already applied in the literature for quantum calculations) and to compare dynamical outcomes of exchange and dissociative mechanisms for elementary four-atom processes. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：276 / 284

页数：9

相关论文

共 32 条

[1] ACCURATE GLOBAL FIT OF THE H-4 POTENTIAL-ENERGY SURFACE [J].

AGUADO, A ;

SUAREZ, C ;

PANIAGUA, M .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (05) :4004-4010

[2] ISOTOPE EXCHANGE RATES .3. HOMOGENEOUS FOUR-CENTER REACTION H2+D2 [J].

BAUER, SH ;

OSSA, E .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (02) :434-&

[3] 4 CENTER METATHESIS REACTIONS [J].

BAUER, SH .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1979, 30 :271-310

[4] VIBRATIONAL EXCITATION IN SOME 4-CENTER TRANSITION STATES [J].

BAUER, SH ;

RESLER, EL .

SCIENCE, 1964, 146 (364) :1045-&

[5] ACCURATE ABINITIO POTENTIAL-ENERGY COMPUTATIONS FOR THE H4 SYSTEM - TESTS OF SOME ANALYTIC POTENTIAL-ENERGY SURFACES [J].

BOOTHROYD, AI ;

DOVE, JE ;

KEOGH, WJ ;

MARTIN, PG ;

PETERSON, MR .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (06) :4331-4342

[6] COMPARISON OF REACTIVE AND INELASTIC-SCATTERING OF H2+D2 USING 4 SEMI-EMPIRICAL POTENTIAL-ENERGY SURFACES [J].

BROWN, NJ ;

SILVER, DM .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (07) :3869-3879

[7]

BROWN NJ, 1976, J CHEM PHYS, V65, P31178

[8]

CAPITELLI M, 1990, NONEQUILIBRIUM PROCE

[9] A PARAMETRIZATION OF REACTIVE RATES FOR H + H2(V LESS-OR-EQUAL-TO 7) REACTION [J].

CICCARELLI, L ;

LAGANA, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (04) :932-934

[10] QUANTUM-THEORY OF PLANAR 4-ATOM REACTIONS [J].

ECHAVE, J ;

CLARY, DC .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (01) :402-422

← 1 2 3 4 →