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Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2
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
2011-10-21
DOI10.1063/1.3651081
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
关键词[WOS]POTENTIAL-ENERGY SURFACES ; VIBRATIONAL LEVELS ; TRIATOMIC-MOLECULES ; VARIATIONAL METHOD ; SPECTROSCOPY ; SPECTRUM ; METHYLENE ; ABSORPTION ; ROTATION ; STATE
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]
语种英语
WOS记录号WOS:000296516800022
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被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142502
专题中国科学院大连化学物理研究所
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
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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).
APA Zhang, Zhijun,Ma, Haitao,&Bian, Wensheng.(2011).Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2.JOURNAL OF CHEMICAL PHYSICS,135(15).
MLA Zhang, Zhijun,et al."Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2".JOURNAL OF CHEMICAL PHYSICS 135.15(2011).
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