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Nonadiabatic energy transfer studies of O(D-1)+N-2(X (1)Sigma(+)(g))-> O(P-3)+N-2(X (1)Sigma(+)(g)) by time-dependent wave packet
Chu, TS; Xie, TX; Han, KL
刊名JOURNAL OF CHEMICAL PHYSICS
2004-11-15
DOI10.1063/1.1805514
121期:19页:9352-9360
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]AB-INITIO MO ; QUANTUM DYNAMICS ; TRANSLATIONAL RELAXATION ; SUPERTHERMAL O(D-1) ; O(1D) ATOMS ; HOT O(D-1) ; COLLISION ; N-2 ; N2 ; ATMOSPHERE
英文摘要Three-dimensional time-dependent quantum calculations have been performed on two/three coupled potential surfaces, including the singlet surface 1 (1)A(') and two triplet surfaces 1 (3)A(') and 1 (3)A", for the electronic quenching process of O(D-1)+N-2(X (1)Sigma(g)(+))-->O(P-3)+N-2(X (1)Sigma(g)(+)). An extended split-operator scheme was employed to study this nonadiabatic process. Two types of singlet surface 1 (1)A('), namely, double many body expansion (DMBE2) [Nakamura and Kato, J. Chem. Phys. 110, 9937 (1999)] and ZPM2 [Zahr, Preston, and Miller, J. Chem. Phys. 62, 1127 (1975)] were used in the calculations, along with spin-orbit couplings of Nakamura-Kato and with a constant value of 80 cm(-1). All the calculated probabilities are resonance dominated, with a general decreasing trend within the investigated collision energy range. The probability involving three potential energy surfaces is approximately two times as high as that on two potential energy surfaces. At low collision energies, the calculations on the ZPM2 surface produced much larger probability than that on the DMBE2 surface, but the difference was diminishing as the collision energy became high. The behavior of the probability on DMBE2/ZPM2 surfaces at low energies indicates that the ZPM2 surface dominates over the DMBE2 surface in the description of the process. However, the DMBE2 surface has been modified by removing the unreasonable barrier. The estimated quenching cross sections both on the ZPM2 surface and on the modified DMBE2 surface in the three-coupled-surface calculations agree with the experimental measurement. Also, a rather insensitive characteristic of the probability relative to the analytical function form of spin-orbit coupling is revealed. (C) 2004 American Institute of Physics.
语种英语
WOS记录号WOS:000224895000015
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被引频次:18[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139466
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Chu, TS,Xie, TX,Han, KL. Nonadiabatic energy transfer studies of O(D-1)+N-2(X (1)Sigma(+)(g))-> O(P-3)+N-2(X (1)Sigma(+)(g)) by time-dependent wave packet[J]. JOURNAL OF CHEMICAL PHYSICS,2004,121(19):9352-9360.
APA Chu, TS,Xie, TX,&Han, KL.(2004).Nonadiabatic energy transfer studies of O(D-1)+N-2(X (1)Sigma(+)(g))-> O(P-3)+N-2(X (1)Sigma(+)(g)) by time-dependent wave packet.JOURNAL OF CHEMICAL PHYSICS,121(19),9352-9360.
MLA Chu, TS,et al."Nonadiabatic energy transfer studies of O(D-1)+N-2(X (1)Sigma(+)(g))-> O(P-3)+N-2(X (1)Sigma(+)(g)) by time-dependent wave packet".JOURNAL OF CHEMICAL PHYSICS 121.19(2004):9352-9360.
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