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Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2
Zhang, Zhijun1,2; Ma, Haitao1; Bian, Wensheng1
KeywordAb Initio Calculations Angular Momentum Molecular Electronic States Organic Compounds Rotational-vibrational States Scf Calculations Vibronic States
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2011-10-21
DOI10.1063/1.3651081
Volume135Issue:15
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; VIBRATIONAL LEVELS ; TRIATOMIC-MOLECULES ; VARIATIONAL METHOD ; SPECTROSCOPY ; SPECTRUM ; METHYLENE ; ABSORPTION ; ROTATION ; STATE
AbstractThe 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]
Language英语
WOS IDWOS:000296516800022
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142502
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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