Enhancement of tunneling due to resonances in pre-barrier wells in chemical reactions

被引：14

作者：

Bowman, JM

机构：

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

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

来源：

CHEMICAL PHYSICS | 2005年 / 308卷 / 03期

关键词：

D O I：

10.1016/j.chemphys.2004.03.024

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：

I present a model to describe the effect of resonances in a chemical reaction due to van der Waals wells. The basic premise of the model is that quasibound states of such wells have enhanced tunneling through a reaction barrier due to the lifetime of these states, which leads to multiple "collisions" with the reaction barrier. A simple expression for this enhanced tunneling is presented and shown to qualitatively reproduce the enhanced tunneling that was reported recently for the O(P-3) + HCl reaction [J. Chem. Phys. 116 (2002) 7461]. (C) 2004 Elsevier B.V. All rights reserved.

引用

收藏

页码：255 / 257

页数：3

相关论文

共 12 条

[1] Quantum scattering calculations on chemical reactions [J].

Althorpe, SC ;

Clary, DC .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2003, 54 :493-529

[2] On the isotope effect in F+HD reaction at ultracold temperatures [J].

Balakrishnan, N ;

Dalgarno, A .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (37) :7101-7105

[3] Chemistry at ultracold temperatures [J].

Balakrishnan, N ;

Dalgarno, A .

CHEMICAL PHYSICS LETTERS, 2001, 341 (5-6) :652-656

[4] REDUCED DIMENSIONALITY THEORY OF QUANTUM REACTIVE SCATTERING [J].

BOWMAN, JM .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (13) :4960-4968

[5] Reaction dynamics of F+HD→HF+D at low energies:: Resonant tunneling mechanism [J].

Lee, SH ;

Dong, F ;

Liu, KP .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (18) :7839-7848

[6] Observation of a transition state resonance in the integral cross section of the F+HD reaction [J].

Skodje, RT ;

Skouteris, D ;

Manolopoulos, DE ;

Lee, SH ;

Dong, F ;

Liu, K .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (10) :4536-4552

[7] Thermal and state-selected rate coefficients for the O(3P)+HCl reaction and new calculations of the barrier height and width [J].

Skokov, S ;

Zou, SL ;

Bowman, JM ;

Allison, TC ;

Truhlar, DG ;

Lin, YJ ;

Ramachandran, B ;

Garrett, BC ;

Lynch, BJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (11) :2298-2307

[8] A comparative study of the quantum dynamics and rate constants of the O(3P)+HCl reaction described by two potential surfaces [J].

Skokov, S ;

Tsuchida, T ;

Nanbu, S ;

Bowman, JM ;

Gray, SK .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (01) :227-236

[9] Theoretical calculations for the prereaction processes of the D ••• HF and H ••• DF van der Waals molecules [J].

Takayanagi, T ;

Wada, A .

CHEMICAL PHYSICS LETTERS, 2001, 338 (2-3) :195-200

[10] Narrow subthreshold quantum mechanical resonances in the Li+HF→H+LiF reaction [J].

Wei, LQ ;

Jasper, AW ;

Truhlar, DG .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (37) :7236-7247