DICP OpenIR
A THEORETICAL ANALYSIS OF THE DISSOCIATION OF OH RADICAL: FINE-STRUCTURE DISTRIBUTIONS OF THE O(P-3(J)) PRODUCT
Li, Yuanjun1; Zhang, Pei-Yu
关键词Photodissociation Direct Dissociation Predissociation Oh Branching Fraction Cross Section
刊名JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2011-12-01
DOI10.1142/S0219633611006803
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
关键词[WOS]DEPENDENT QUANTUM DYNAMICS ; CONFIGURATION-INTERACTION CALCULATIONS ; WAVE-PACKET ; SPIN-ORBIT ; PHOTODISSOCIATION DYNAMICS ; MOLECULAR PHOTOFRAGMENTATION ; REACTIVE SCATTERING ; DIATOMIC-MOLECULES ; PREDISSOCIATION ; STATE
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.
语种英语
WOS记录号WOS:000297804100002
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142634
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Li, Yuanjun,&Zhang, Pei-Yu.(2011).A THEORETICAL ANALYSIS OF THE DISSOCIATION OF OH RADICAL: FINE-STRUCTURE DISTRIBUTIONS OF THE O(P-3(J)) PRODUCT.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,10(6),747-767.
MLA Li, Yuanjun,et al."A THEORETICAL ANALYSIS OF THE DISSOCIATION OF OH RADICAL: FINE-STRUCTURE DISTRIBUTIONS OF THE O(P-3(J)) PRODUCT".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 10.6(2011):747-767.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Li, Yuanjun]的文章
[Zhang, Pei-Yu]的文章
百度学术
百度学术中相似的文章
[Li, Yuanjun]的文章
[Zhang, Pei-Yu]的文章
必应学术
必应学术中相似的文章
[Li, Yuanjun]的文章
[Zhang, Pei-Yu]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。