A THEORETICAL ANALYSIS OF THE DISSOCIATION OF OH RADICAL: FINE-STRUCTURE DISTRIBUTIONS OF THE O(P-3(J)) PRODUCT
文献类型：期刊论文
| 作者 | Li, Yuanjun1; Zhang, Pei-Yu |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2011-12-01 |
| 卷号 | 10期号:6页码:747-767 |
| 关键词 | Photodissociation direct dissociation predissociation OH branching fraction cross section |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000297804100002 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142634]  |
| 专题 | 大连化学物理研究所_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. |
入库方式： OAI收割
来源：大连化学物理研究所
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