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: Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state
作者: Yang, Huan2;  Han, Keli2;  Schatz, George C.3;  Smith, Sean C.1;  Hankel, Marlies1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2010
DOI: 10.1039/c0cp00850h
卷: 12, 期:39, 页:12711-12718
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
关键词[WOS]: DIFFERENTIAL CROSS-SECTIONS ;  INSERTION REACTION DYNAMICS ;  INITIO POTENTIAL SURFACE ;  QUANTUM DYNAMICS ;  WAVE-PACKET ;  D-2 ;  SCATTERING ;  COLLISIONS
语种: 英语
WOS记录号: WOS:000282643900043
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142038
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.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

Recommended Citation:
Yang, Huan,Han, Keli,Schatz, George C.,et al. Exact and truncated Coriolis coupling calculations for the S(D-1) plus HD reaction employing the ground adiabatic electronic state[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(39):12711-12718.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Yang, Huan]'s Articles
 [Han, Keli]'s Articles
 [Schatz, George C.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Yang, Huan]‘s Articles
 [Han, Keli]‘s Articles
 [Schatz, George C.]‘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