TRAJECTORY CALCULATIONS AND CONVERGED QUANTUM CROSS-SECTIONS FOR D+H2(UPSILON = 1, J = 1, E(REL) = 1.02 EV)-]HD(UPSILON' = 1, J')+H ON A NEW POTENTIAL-ENERGY SURFACE

被引：28

作者：

KEOGH, WJ

BOOTHROYD, AI

MARTIN, PG

MIELKE, SL

TRUHLAR, DG

SCHWENKE, DW

机构：

[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA

[2] UNIV TORONTO, DEPT CHEM, TORONTO M5S 1A1, ONTARIO, CANADA

[3] UNIV TORONTO, CANADIAN INST, THEORET ASTROPHYS, TORONTO M5S 1A1, ONTARIO, CANADA

[4] UNIV MINNESOTA, CHEM PHYS PROGRAM, MINNEAPOLIS, MN 55455 USA

[5] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 195卷 / 2-3期

基金：

加拿大自然科学与工程研究理事会; 美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(92)86126-3

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：

The state-to-state cross sections and partial cross sections for D + H-2(upsilon = j = 1, E(rel) = 1.02 eV) --> HD(upsilon' = 1) + H have been calculated by both converged quantum dynamics and quasiclassical trajectories for a new (BKMP), very accurate potential energy surface. Additional new trajectory calculations are also reported for two other potential energy surfaces and a lower collision energy. The results for the BKMP surface are very similar to those obtained earlier for the DMBE surface. In particular the calculated value of the average j' in the HD upsilon' = 1 product level is 8.2-8.4, as compared to an experimental value of 6.9. The calculated ratio of cross sections for producing j' = 7 and 10 is a factor of 3-4 lower than the experimental ratio.

引用

页码：144 / 152

页数：9

共 55 条

[1] INTEGRAL AND STATE-TO-STATE CROSS-SECTIONS FOR THE REACTION D+H2(NU-I)-]HD(NU-F)+H - A QUANTUM-MECHANICAL STUDY WITHIN THE INFINITE-ORDER SUDDEN APPROXIMATION [J].