Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br) + D2 reaction on new diabatic potential energy surfaces

A set of diabatic potential energy surfaces, that describe the D + DBr → Br(P(1/2,3/2)) + D(2) reaction, is constructed based on MRCI/aug-cc-pV5Z calculations at 29,526 grid points. Time-dependent wave packet calculations are performed for ground-state DBr initially with collision energies up to 2.0...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2012-11, Vol.137 (19), p.194305-194305
Main Authors: Zhang, Ai-Jie, Zhang, Pei-Yu, Chu, Tian-Shu, Han, Ke-Li, He, Guo-Zhong
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A set of diabatic potential energy surfaces, that describe the D + DBr → Br(P(1/2,3/2)) + D(2) reaction, is constructed based on MRCI/aug-cc-pV5Z calculations at 29,526 grid points. Time-dependent wave packet calculations are performed for ground-state DBr initially with collision energies up to 2.0 eV to investigate possible electronic nonadiabaticity in this reaction. Reaction probabilities and integral cross sections are calculated. The results show negligible nonadiabatic effects for the title reaction in the energy range considered here, confirming experimental work of Zare and co-workers. In addition, the calculated thermal rate constants are in good agreement with experimental ones.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4766355