The 1(2)a '', 1(2)a ' and 2(2)a ' electronic states of the h2s+ ion studied using multiconfiguration second-order perturbation theory
文献类型：期刊论文
| 作者 | Li, WZ; Huang, MB |
| 刊名 | Chemical physics
 |
| 出版日期 | 2005-08-08 |
| 卷号 | 315期号:1-2页码:133-141 |
| 关键词 | Hydrogen sulfide ion Electronic states Multiconfiguration second-order perturbation calculations |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2005.04.005 |
| 通讯作者 | Huang, mb(mbhuang1@gscas.ac.cn) |
| 英文摘要 | Doublet electronic states of the h2s+ ion, within the c-s as well as c-2v symmetries, were studied using the casscf and caspt2 methods in conjunction with an ano basis. for the three lowest-lying c-2v (1(2)b(1) 1(2)a(1) and 1(2)b(2)) states, the cas (casscf and caspt2) calculation results (geometries, frequencies, and adiabatic excitation energies (t-0)) are similar to those of the previous mrd-ci and mrci calculations. we consider that the previous assignment of the b state to 1(2)b(2) be inappropriate since the calculated t-o values for 1(2)b(2) are about 1 ev smaller than the experimental t-o value for the b state. the potential energy surfaces (pess) of the three lowest-lying c-s (1(2)a", 1(2)a', and 2(2)a') states were explored by locating and characterizing stationary points and by calculating minimum energy curves e(theta) (theta = angle hsh). in the 1(2)a '' pes there is a minimum m0. in the 1(2)a' pes, there are the global minimum m1, a local minimum m2, and a first-order saddle point ts connecting m1 and m2. m0, m1, and m2 are identified with the 1(2)b(1), 1(2)a(1), and 1(2)b(2) c-2v minima, respectively, while ts has a c-s geometry. the casscf and caspt2 geometries and casscf frequencies for m0 (1(2)a '') and m1 (1(2)a') are in reasonable agreement with the experimental data for the x and a states of the h2s+ ion, respectively. the caspt2 relative energy value of 2.38 ev for m1 (to m0) is in good agreement with the experimental t-o value of 2.31 ev for the a state. we assign the a state to 1(2)a' (m1). the local minimum m2 in the 1(2)a' pes is not involved in any adiabatic excitation process of the h2s+ ion. in the 2(2)a' pes, a minimum m3 was located at a c-2v geometry at the caspt2 level. the caspt2 relative energy value of 4.19 ev for m3 (to m0) is quite close to the experimental t-o value of 4.31 ev for the b state, and we then assign the b state to 2(2)a' (m3). (c) 2005 elsevier b.v. all rights reserved. |
| WOS关键词 | HE-ASTERISK(2(3)S) PENNING IONIZATION ; MOLECULAR WAVE-FUNCTIONS ; GAUSSIAN-BASIS SETS ; ANO BASIS-SETS ; PHOTOELECTRON-SPECTRA ; VALENCE SHELL ; ROW ATOMS ; DENSITY ; SPECTROSCOPY ; ORBITALS |
| 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:000231166500016 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377476 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, MB |
| 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 | Li, WZ,Huang, MB. The 1(2)a '', 1(2)a ' and 2(2)a ' electronic states of the h2s+ ion studied using multiconfiguration second-order perturbation theory[J]. Chemical physics,2005,315(1-2):133-141. |
| APA | Li, WZ,&Huang, MB.(2005).The 1(2)a '', 1(2)a ' and 2(2)a ' electronic states of the h2s+ ion studied using multiconfiguration second-order perturbation theory.Chemical physics,315(1-2),133-141. |
| MLA | Li, WZ,et al."The 1(2)a '', 1(2)a ' and 2(2)a ' electronic states of the h2s+ ion studied using multiconfiguration second-order perturbation theory".Chemical physics 315.1-2(2005):133-141. |
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来源：中国科学院大学
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