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题名: Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2
作者: Zhang, Zhijun1, 2;  Ma, Haitao1;  Bian, Wensheng1
关键词: ab initio calculations ;  angular momentum ;  molecular electronic states ;  organic compounds ;  rotational-vibrational states ;  SCF calculations ;  vibronic states
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-10-21
DOI: 10.1063/1.3651081
卷: 135, 期:15
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 Renner-Teller (RT) effect between the two low-lying electronic states of singlet CH2, (a) over tilde (1)A(1) and (b) over tilde B-1(1), is studied using the multi-configuration time-dependent Hartree method with complete treatment of the RT terms. The RT terms, which are the matrix elements of the electronic orbital angular momentum operators, are calculated with ab initio methods and fitted to analytical functions. The ro-vibronic energy levels with complete treatment and constant approximation of the RT terms are calculated and compared. The influences of the geometry dependence of the RT terms on the ro-vibronic energy levels are discussed. The differences of the variation trends and influences of the RT terms between CH2 and NH2 are explored. In particular, as the molecule bends from linearity, the curve of the RT term (<(a) over tilde (1)A(1)vertical bar(L) over cap (2)(z)vertical bar(a) over tilde (1)A(1)>) first goes down to reach a minimum and then goes up leading to decreased zero point energy and bending energy levels for the lower state of CH2 in contrast to the case of NH2. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3651081]
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  VIBRATIONAL LEVELS ;  TRIATOMIC-MOLECULES ;  VARIATIONAL METHOD ;  SPECTROSCOPY ;  SPECTRUM ;  METHYLENE ;  ABSORPTION ;  ROTATION ;  STATE
语种: 英语
WOS记录号: WOS:000296516800022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142502
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Zhang, Zhijun,Ma, Haitao,Bian, Wensheng. Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(15).
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