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: Extensive Theoretical Study on Electronically Excited States and Predissociation Mechanisms of Sulfur Monoxide Including Spin-Orbit Coupling
作者: Yu, Le1, 2;  Bian, Wensheng1
关键词: electronically excited states ;  spin-orbit coupling ;  predissociation ;  curve crossings ;  spectroscopic constants
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2011-06-01
DOI: 10.1002/jcc.21737
卷: 32, 期:8, 页:1577-1588
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
英文摘要: The potential energy curves of the 69 Omega states generated from the 24 Lambda S states of sulfur monoxide are calculated for the first time using the internally contracted multireference configuration interaction method with the Davidson correction and the entirely uncontracted aug-cc-pV5Z basis set. Spin-orbit coupling is taken into account by the state interaction approach with the full Breit-Pauli Hamiltonian. Very good agreement is achieved between our computed spectroscopic properties and the available experimental data. The transition properties of the B-3 Sigma(-) -X-3 Sigma(-) and (4)1-X0(+) transitions are predicted, and our computed Franck-Condon factors and radiative lifetimes match the experimental results very well. The predissociation mechanisms are investigated, and various new predissociation channels are located. We present a new interpretation on the breaking-off of the rotational levels of the B-3 Sigma(-) lower vibrational states observed in experiment, and propose that the predissociation is induced by the Coriolis coupling between the B-3 Sigma(-) rovibrational levels and the A(3)Pi state. Our calculations indicate that, at nu' = 9, the B-3 Sigma(-) state predissociates via the C-3 Pi state; around nu' = 14, three spin-orbit-induced predissociation pathways via (1)(5)Sigma(+), (2)(5)Pi, and e(1)Pi would be open; around nu' = 17, the pathways via (2)(1)Sigma(+), (2)(3)Sigma(+) and (2)(5)Sigma(+) would contribute. These satisfactorily explain the experimental results about the diffuseness of the B-3 Sigma(-) bands. Furthermore, various predissociation pathways of the C'(3) P state are predicted, through which the C'(3)Pi state could predissociate rapidly. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1577-1588, 2011
关键词[WOS]: MULTIREFERENCE CONFIGURATION-INTERACTION ;  CORRELATED MOLECULAR CALCULATIONS ;  GAUSSIAN-BASIS SETS ;  VIBRATIONAL-RELAXATION ;  WAVE-FUNCTIONS ;  BAND SPECTRUM ;  SOLID ARGON ;  COLLISIONS ;  ATOMS ;  CHEMILUMINESCENCE
语种: 英语
WOS记录号: WOS:000289429200009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142292
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, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Yu, Le,Bian, Wensheng. Extensive Theoretical Study on Electronically Excited States and Predissociation Mechanisms of Sulfur Monoxide Including Spin-Orbit Coupling[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2011,32(8):1577-1588.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Yu, Le]'s Articles
 [Bian, Wensheng]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Yu, Le]‘s Articles
 [Bian, Wensheng]‘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