中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Spin-orbit effect in the energy pooling reaction O-2(a (1)Delta)+O-2(a (1)Delta)-> O-2(b (1)Sigma)+O-2(X (3)Sigma)
作者: Lu, Rui-Feng;  Zhang, Pei-Yu;  Chu, Tian-Shu;  Xie, Ting-Xian;  Han, Ke-Li
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-03-28
DOI: 10.1063/1.2713399
卷: 126, 期:12
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
英文摘要: Five-dimensional nonadiabatic quantum dynamics studies have been carried out on two new potential energy surfaces of S-2((1)A') and T-7((3)A '') states for the title oxygen molecules collision with coplanar configurations, along with the spin-orbit coupling between them. The ab initio calculations are based on complete active state second-order perturbation theory with the 6-31+G(d) basis set. The calculated spin-orbit induced transition probability as a function of collision energy is found to be very small for this energy pooling reaction. The rate constant obtained from a uniform J-shifting approach is compared with the existing theoretical and experimental data, and the spin-orbit effect is also discussed in this electronic energy-transfer process. (c) 2007 American Institute of Physics.
关键词[WOS]: DEPENDENT WAVE-PACKET ;  AB-INITIO ;  MOLECULAR-OXYGEN ;  RATE CONSTANTS ;  VIBRATIONAL-RELAXATION ;  GLOBAL FIT ;  SURFACES ;  COLLISIONS ;  SYSTEMS ;  (1)SIGMA(+)(G))
语种: 英语
WOS记录号: WOS:000245317800021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140387
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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, CNIC, Virtual Lab Computat Chem, Beijing 100864, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Grad Sch, Beijing 10039, Peoples R China
5.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
6.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China

Recommended Citation:
Lu, Rui-Feng,Zhang, Pei-Yu,Chu, Tian-Shu,et al. Spin-orbit effect in the energy pooling reaction O-2(a (1)Delta)+O-2(a (1)Delta)-> O-2(b (1)Sigma)+O-2(X (3)Sigma)[J]. JOURNAL OF CHEMICAL PHYSICS,2007,126(12).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Lu, Rui-Feng]'s Articles
 [Zhang, Pei-Yu]'s Articles
 [Chu, Tian-Shu]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Lu, Rui-Feng]‘s Articles
 [Zhang, Pei-Yu]‘s Articles
 [Chu, Tian-Shu]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace