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: Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D-2 reaction
作者: Chu, Tian-Shu;  Han, Ke-Li;  Hankel, Marlies;  Balint-Kurti, Gabriel G.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-06-07
DOI: 10.1063/1.2735624
卷: 126, 期:21
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: The quantum wavepacket parallel computational code DIFFREALWAVE is used to calculate state-to-state integral and differential cross sections for the title reaction on the BKMP2 surface in the total energy range of 0.4-1.2 eV with D-2 initially in its ground vibrational-rotational state. The role of Coriolis couplings in the state-to-state quantum calculations is examined in detail. Comparison of the results from calculations including the full Coriolis coupling and those using the centrifugal sudden approximation demonstrates that both the energy dependence and the angular dependence of the calculated cross sections are extremely sensitive to the Coriolis coupling, thus emphasizing the importance of including it correctly in an accurate state-to-state calculation. (c) 2007 American Institute of Physics.
关键词[WOS]: QUANTUM-MECHANICAL CALCULATION ;  COLLISION-ENERGY-DEPENDENCE ;  SIMPLEST CHEMICAL-REACTION ;  HO2 BOUND-STATES ;  WAVE-PACKET ;  ROTATIONAL DISTRIBUTIONS ;  EXCHANGE-REACTION ;  REACTION DYNAMICS ;  SCATTERING ;  RESONANCES
语种: 英语
WOS记录号: WOS:000247106600013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140531
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.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China
3.Univ Queensland, Australian Inst Bioengn & Nanotechnol, St Lucia, Qld 4072, Australia
4.Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

Recommended Citation:
Chu, Tian-Shu,Han, Ke-Li,Hankel, Marlies,et al. Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D-2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2007,126(21).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Chu, Tian-Shu]'s Articles
 [Han, Ke-Li]'s Articles
 [Hankel, Marlies]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Chu, Tian-Shu]‘s Articles
 [Han, Ke-Li]‘s Articles
 [Hankel, Marlies]‘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