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题名: A THEORETICAL ANALYSIS OF THE DISSOCIATION OF OH RADICAL: FINE-STRUCTURE DISTRIBUTIONS OF THE O(P-3(J)) PRODUCT
作者: Li, Yuanjun1;  Zhang, Pei-Yu
关键词: Photodissociation ;  direct dissociation ;  predissociation ;  OH ;  branching fraction ;  cross section
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2011-12-01
DOI: 10.1142/S0219633611006803
卷: 10, 期:6, 页:747-767
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: A theoretical treatment is presented for the nonadiabatic photodissociation of hydroxyl radical. Five electronic states, X-2 Pi, A(2)Sigma(+), 1(4)Sigma(-), 1(2)Sigma(-) and 1(4)Pi, are included in this simulation. Based on the accurate ab initio calculations of the potential energy curves, transition dipole moments and nonadiabatic couplings between the relevant states, the dissociation dynamics are investigated using the time-dependent quantum wave packet approach. The direct dissociation, following the excitation from the specific vibrational levels of the ground state X-2 Pi to the repulsive state 1(2)Sigma(-) is examined, where the total and partial cross sections and the branching fractions of spin-orbit fine-structures of O(P-3(J)) are calculated over a wide range of the incident photon frequencies. For the predissociation via the bound excited state A(2)Sigma(+), the influence of the nonadiabatic interactions in different internuclear regions and the role of the repulsive states in the dissociation starting at different vibrational levels are also analyzed through the spin-orbit branching fractions of products.
关键词[WOS]: DEPENDENT QUANTUM DYNAMICS ;  CONFIGURATION-INTERACTION CALCULATIONS ;  WAVE-PACKET ;  SPIN-ORBIT ;  PHOTODISSOCIATION DYNAMICS ;  MOLECULAR PHOTOFRAGMENTATION ;  REACTIVE SCATTERING ;  DIATOMIC-MOLECULES ;  PREDISSOCIATION ;  STATE
语种: 英语
WOS记录号: WOS:000297804100002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142634
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

Recommended Citation:
Li, Yuanjun,Zhang, Pei-Yu. A THEORETICAL ANALYSIS OF THE DISSOCIATION OF OH RADICAL: FINE-STRUCTURE DISTRIBUTIONS OF THE O(P-3(J)) PRODUCT[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2011,10(6):747-767.
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