Caspt2 study on electronic states of the dichlorodifluoromethane cation
文献类型：期刊论文
| 作者 | Liu, Tao; Huang, Ming-Bao; Xi, Hong-Wei |
| 刊名 | Chemical physics
 |
| 出版日期 | 2007-02-14 |
| 卷号 | 332期号:2-3页码:277-283 |
| 关键词 | Casscf Caspt2 Cf2cl2+ Electronic states |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2006.12.007 |
| 通讯作者 | Huang, ming-bao(mbhuang1@gucas.ac.cn) |
| 英文摘要 | We studied the eight lowest-lying states of the cf2cl2+ ion, which were observed in the pe spectra by pradeep and shirley, using the complete active space self-consistent field (casscf) and multiconfiguration second-order perturbation theory (caspt2) methods. the caspt2 calculations predict the equilibrium geometries, adiabatic (t-0) and vertical (t-v) excitation energies, relative energies (t-v') at the geometry of the molecule, and the casscf calculations predict vibrational frequencies. on the basis of the caspt2 t-0 calculations, vie assign the x, a, b, c, d, e, f, and g states of the cf2cl2+ ion to (ib2)-b-2, i(2)a(2), (ib1)-b-2, i(2)a(1), 2(2)b(1), 2(2)b(1), 2(2)a(1), and 2(2)a(2). respectively. our f(2)(2)a(2) and (bb1)-b-2 assignments are in line with the assignments of pradeep and shirley, but our f(2)(2)a(1) and g(2)(2)a(2) assignments are different from the f(2)(2)a(2) and g(2)(2)a(1) assignments presented in the experimental papers. the caspt2 to values for 1(2)b(1) and 2(2)b(2) are in good agreement with the available experimental values, and the caspt2 t-v' values are in very good (for 1(2)b(2), 1(2)a(2) 1(2)b(2), 1(2)a(1), and 2(2)b(2)) or reasonable (for 2(2)b(1), 2(2)a(1), and 2(2)a(2)) agreement with the experimental values. the casscf wavefunction of the 2(2)a(1) state at the geometry of the molecule and the casscf wavefunctions of the 2(2)b(2), 2(2)b(1), and 2(2)a(2) states at the caspt2 geometries are found to have multi-configurational character. the casscf frequency values of the total symmetric modes in the 1(2)b(2), 1(2)a(2), 1(2)b(1), and 2(2)b(2) states are comparable with available experimental data. (c) 2007 published by elsevier b.v. |
| WOS关键词 | 2ND-ORDER PERTURBATION-THEORY ; MOLECULAR WAVE-FUNCTIONS ; ANO BASIS-SETS ; PHOTOELECTRON-SPECTROSCOPY ; ROW ATOMS ; CF2CL2 ; SPECTRA ; CHLOROFLUOROMETHANES ; CFCL3 ; FIELD |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000244549500015 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2380187 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, Ming-Bao |
| 作者单位 | Chinese Acad Sci, Grad Sch, Coll Chem & Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Tao,Huang, Ming-Bao,Xi, Hong-Wei. Caspt2 study on electronic states of the dichlorodifluoromethane cation[J]. Chemical physics,2007,332(2-3):277-283. |
| APA | Liu, Tao,Huang, Ming-Bao,&Xi, Hong-Wei.(2007).Caspt2 study on electronic states of the dichlorodifluoromethane cation.Chemical physics,332(2-3),277-283. |
| MLA | Liu, Tao,et al."Caspt2 study on electronic states of the dichlorodifluoromethane cation".Chemical physics 332.2-3(2007):277-283. |
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来源：中国科学院大学
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