A wave-packet calculation of the effect of reactant rotation and alignment on product branching in the O(1D)+HCl→ClO+H, OH+Cl reactions

被引：51

作者：

Bittererova, M ^{[1
]}

Bowman, JM

机构：

[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

[3] Slovak Univ Technol Bratislava, Dept Phys Chem, SK-81237 Bratislava, Slovakia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 01期

关键词：

D O I：

10.1063/1.481765

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：

We report results of wave-packet calculations of the reaction probabilities for the O(D-1)+HCl(v=0,j,K)--> ClO+H, OH+Cl, reactions, using a recent ab initio potential energy surface [K. A. Peterson, S. Skokov, and J. M. Bowman, J. Chem. Phys. 111, 2445 (1999)]. We find a striking effect of the initial rotation and alignment of HCl on the product branching ratio. (C) 2000 American Institute of Physics. [S0021-9606(00)02225-X].

引用

页码：1 / 3

页数：3

共 29 条

[11] THE INTERACTION OF O(1D2) WITH HCL - THE INITIAL VIBRATIONAL DISTRIBUTIONS IN THE OH(2II) PRODUCED BY CHEMICAL-REACTION, AND THE HCL(1-SIGMA+) PRODUCED BY E-V ENERGY-TRANSFER
KRUUS, EJ
NIEFER, BI
SLOAN, JJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) : 985 - 992
[12] THEORETICAL-STUDY OF THE O(D-1)+HCL REACTION ON A MODEL POTENTIAL
LAGANA, A
DEASPURU, GO
GARCIA, E
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (47) : 17139 - 17144
[13] The largest angle generalization of the rotating bond order potential:: Three different atom reactions
Laganà, A
de Aspuru, GO
Garcia, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (10) : 3886 - 3896
[14] LUNZ AC, 1980, J CHEM PHYS, V73, P5393
[15] Quasiclassical trajectory simulation of the O(1D)+HCl→OH+Cl, ClO+H reactions on an improved potential energy surface
Martínez, T
Hernández, ML
Alvariño, JM
Laganà, A
Aoiz, FJ
Menéndez, M
Verdasco, E
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (04) : 589 - 597
[16] DYNAMICS OF THE REACTIONS OF O((1)D) WITH HCL, DCL, AND CL2
MATSUMI, Y
TONOKURA, K
KAWASAKI, M
TSUJI, K
OBI, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (10) : 8330 - 8336
[17] MCCURDY CW, 1977, ACS SYM SER, V56, P239
[18] QUANTUM-MECHANICAL CLOSE COUPLING APPROACH TO MOLECULAR COLLISIONS - JZ-CONSERVING COUPLED STATES APPROXIMATION
MCGUIRE, P
KOURI, DJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (06) : 2488 - 2499
[19] Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0 II:: On the importance of Coriolis coupling
Meijer, AJHM
Goldfield, EM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (02) : 870 - 880
[20] PACK CR, 1989, CHEM PHYS LETT, V163, P230

← 1 2 3 →