Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2
文献类型：期刊论文
| 作者 | Zhang, Zhijun1,2; Ma, Haitao1; Bian, Wensheng1 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2011-10-21 |
| 卷号 | 135期号:15 |
| 关键词 | ab initio calculations angular momentum molecular electronic states organic compounds rotational-vibrational states SCF calculations vibronic states |
| 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] |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000296516800022 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142502]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：大连化学物理研究所
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