title: Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br*) + D2 reaction on new diabatic potential energy surfaces.
abstract: 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.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
authors.forename: Ai-Jie
authors.initials: AJ
authors.lastname: Zhang
authors.forename: Pei-Yu
authors.initials: PY
authors.lastname: Zhang
authors.forename: Tian-Shu
authors.initials: TS
authors.lastname: Chu
authors.forename: Ke-Li
authors.initials: KL
authors.lastname: Han
authors.forename: Guo-Zhong
authors.initials: GZ
authors.lastname: He