QUANTUM-MECHANICAL CALCULATION OF INTEGRAL CROSS-SECTIONS FOR THE REACTION F+H2(V=0,J=0)-]FH(V'J')+H BY THE HYPERSPHERICAL METHOD

被引：186

作者：

LAUNAY, JM

LEDOURNEUF, M

机构：

[1] Unité Propre de Recherche No. 261, CNRS, Département Atomes et Molécules en Astrophysique

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 169卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)85634-O

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 close-coupling calculation of integral cross sections for the reaction F+H2(v=0, j=0)→FH(v′ j′)+H has been performed in the threshold energy range using hyperspherical coordinates. The convergence of partial reaction probabilities with respect to Ωm, the maximum magnitude of the total angular momentum projection onto the axis of least inertia, has been studied. Production runs have been done with Ωm=3. A limited comparison with experimental data is performed. © 1990.

引用

收藏

页码：473 / 481

页数：9

相关论文

共 33 条

[1]

BACIC Z, 1990, J CHEM PHYS, V92, P2344, DOI 10.1063/1.457976

[2] AN IMPROVED POTENTIAL-ENERGY SURFACE FOR F+H2-]HF+H AND H+H'F-]HF+H' [J].

BROWN, FB ;

STECKLER, R ;

SCHWENKE, DW ;

TRUHLAR, DG ;

GARRETT, BC .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (01) :188-201

[3] A METHOD FOR THE NUMERICAL INTEGRATION OF DIFFERENTIAL EQUATIONS OF 2ND ORDER WITHOUT EXPLICIT 1ST DERIVATIVES [J].

DEVOGELAERE, R .

JOURNAL OF RESEARCH OF THE NATIONAL BUREAU OF STANDARDS, 1955, 54 (03) :119-125

[4] CONVERGED VARIATIONAL QUANTUM SCATTERING RESULTS FOR THE 3-DIMENSIONAL F+D2 REACTION [J].

DMELLO, M ;

MANOLOPOULOS, DE ;

WYATT, RE .

CHEMICAL PHYSICS LETTERS, 1990, 168 (02) :113-118

[5] L-2 SOLUTION OF THE QUANTUM-MECHANICAL REACTIVE SCATTERING PROBLEM - THE THRESHOLD ENERGY FOR D + H-2(V=1) -] HD + H [J].

HAUG, K ;

SCHWENKE, DW ;

SHIMA, Y ;

TRUHLAR, DG ;

ZHANG, J ;

KOURI, DJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (26) :6757-6759

[6] ANGULAR-MOMENTUM DEPENDENT BARRIERS - POSSIBLE KEY TO UNDERSTANDING ANGULAR-DISTRIBUTIONS FOR THE REACTIONS OF FLUORINE WITH H-2, D-2, AND HD [J].

HAYES, EF ;

WALKER, RB .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5598-5606

[7] LIFETIME ANALYSIS OF HIGH-ENERGY RESONANCES IN 3-DIMENSIONAL REACTIVE SCATTERING [J].

HIPES, PG ;

KUPPERMANN, A .

CHEMICAL PHYSICS LETTERS, 1987, 133 (01) :1-7

[8]

KRESS JD, 1989, CHEM PHYS LETT, V157, P485

[9] 3-DIMENSIONAL QUANTUM-MECHANICAL REACTIVE SCATTERING USING SYMMETRIZED HYPERSPHERICAL COORDINATES [J].

KUPPERMANN, A ;

HIPES, PG .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5962-5963

[10] HYPERSPHERICAL CLOSE-COUPLING CALCULATION OF INTEGRAL CROSS-SECTIONS FOR THE REACTION H+H2-]H2+H [J].

LAUNAY, JM ;

LEDOURNEUF, M .

CHEMICAL PHYSICS LETTERS, 1989, 163 (2-3) :178-188

← 1 2 3 4 →