QUANTUM REACTIVE SCATTERING IN 3 DIMENSIONS USING HYPERSPHERICAL (APH) COORDINATES .5. COMPARISON BETWEEN 2 ACCURATE POTENTIAL-ENERGY SURFACES FOR H + H2 AND D + H2

被引：12

作者：

KRESS, JD

BACIC, Z

PARKER, GA

PACK, RT

机构：

[1] Theoretical Division (T-12, MS B268), Los Alamos National Laboratory, Los Alamos

[2] Department of Chemistry, New York University, New York

[3] Department of Physics and Astronomy, University of Oklahoma, Norman

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 21期

关键词：

D O I：

10.1021/j100384a016

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：

Accurate 3D quantum calculations for zero total angular momentum are presented for the H + H2 and D + H2 reactions utilizing both the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface (PES) and the double many-body expansion (DMBE) PES. The APH formulation of reactive scattering is employed, and the adiabatic basis (surface) functions are calculated by using the discrete variable representation (DVR) method. The DMBE PES was found to be more reactive than the LSTH PES for both reactions, in accord with its lower classical barrier height. © 1990 American Chemical Society.

引用

页码：8055 / 8058

页数：4

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