A six dimensional quantum study for atom triatom reactions: The H+H2O->H-2+OH reaction

被引:189
作者
Zhang, DH [1 ]
Light, JC [1 ]
机构
[1] UNIV CHICAGO,JAMES FRANCK INST,CHICAGO,IL 60637
基金
美国国家科学基金会;
关键词
D O I
10.1063/1.471203
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 time-dependent wave packet method has been developed to study atom-triatom ABC+D-->AB+CD reactions in full six dimensions (6D). The approach employs a body-fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates. It permits the calculation of diatom AB vibrational state resolved total reaction probability for an initial rovibrational state of the triatom ABC. The approach is applied to study the H+H2O-->H-2+OH reaction on the modified Schatz-Elgersman potential energy surface. Initial state-selected total reaction probabilities are presented for initial ground and several vibrationally excited states of H2O for total angular momentum J=0, along with the final OH vibrational state distributions. We also report the cross sections for reaction from the initial ground vibrational and the first bending excited states of H2O. Comparisons are made between our results and those from other theoretical calculations and experiments. (C) 1996 American Institute of Physics.
引用
收藏
页码:4544 / 4553
页数:10
相关论文
共 61 条
[1]   MODE SELECTIVITY IN REACTIONS OF H WITH HOD(100), HOD(001), AND HOD(002) [J].
BOWMAN, JM ;
WANG, DS .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (10) :7852-7854
[2]   BOND-SPECIFIC CHEMISTRY - OD-OH PRODUCT RATIOS FOR THE REACTIONS H+HOD(100) AND H+HOD(001) [J].
BRONIKOWSKI, MJ ;
SIMPSON, WR ;
GIRARD, B ;
ZARE, RN .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (11) :8647-8648
[3]   COMPARISON OF REAGENT STRETCH VS BEND EXCITATION IN THE H+D2O REACTION - AN EXAMPLE OF MODE-SELECTIVE CHEMISTRY [J].
BRONIKOWSKI, MJ ;
SIMPSON, WR ;
ZARE, RN .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (10) :2204-2208
[4]   EFFECT OF REAGENT VIBRATION ON THE H+HOD REACTION - AN EXAMPLE OF BOND-SPECIFIC CHEMISTRY [J].
BRONIKOWSKI, MJ ;
SIMPSON, WR ;
ZARE, RN .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (10) :2194-2203
[5]  
BROOK AN, 1992, J CHEM PHYS, V92, P4178
[6]   QUANTUM AND QUASI-CLASSICAL CALCULATIONS ON THE OH+CO-]CO2+H REACTION [J].
CLARY, DC ;
SCHATZ, GC .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (06) :4578-4589
[7]   BOND-SELECTED REACTION OF HOD WITH H-ATOMS [J].
CLARY, DC .
CHEMICAL PHYSICS LETTERS, 1992, 192 (01) :34-40
[8]   QUANTUM REACTIVE SCATTERING OF 4-ATOM REACTIONS WITH NONLINEAR GEOMETRY - OH+H-2-]H2O+H [J].
CLARY, DC .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (10) :7298-7310
[9]   QUANTUM SCATTERING CALCULATIONS ON THE OH+H2(V=0,1), OH+D2, AND OD+H-2 REACTIONS [J].
CLARY, DC .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (05) :3656-3665
[10]   STATE-SELECTED AND BOND-SELECTED PHOTODISSOCIATION AND BIMOLECULAR REACTION OF WATER [J].
CRIM, FF ;
HSIAO, MC ;
SCOTT, JL ;
SINHA, A ;
VANDERWAL, RL .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1990, 332 (1625) :259-272