Electronic states of the cis- and trans-ch3ono molecules: a caspt2 study
文献类型：期刊论文
| 作者 | Yu, S. -Y.; Zhang, C. -G.; Huang, M. -B. |
| 刊名 | Molecular physics
 |
| 出版日期 | 2007-12-10 |
| 卷号 | 105期号:23-24页码:2977-2986 |
| 关键词 | Caspt2 Electronic states Dissociation |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268970701725005 |
| 通讯作者 | Huang, m. -b.(mbhuang1@gucas.ac.cn) |
| 英文摘要 | The caspt2 calculations for the s-0, t-1, s-1, t-2, and s-2 states of the cis- and trans-ch3ono molecules predict the energy levels and geometries of the cis- and traps-isomers in the different states. the caspt2 adiabatic (t-0) and vertical (t-v) excitation energies are in good agreement with available experimental data (for the s-1 cis- and traps-isomers). the ch3o-no dissociation potential energy curves were calculated at the caspt2//casscf level, and the caspt2 calculations were performed for the transition states along the t-1, s-1, and t-2 dissociation paths. for the repulsive s-2 state the calculations predict the t-v values larger than 5.4 ev and dissociation products of ch3o (1(2)a") + no (x-2 pi). |
| WOS关键词 | 2ND-ORDER PERTURBATION-THEORY ; TRANS-METHYL NITRITE ; ANO BASIS-SETS ; PHOTODISSOCIATION DYNAMICS ; ALKYL NITRITES ; WAVE-FUNCTIONS ; S-2 STATE ; ROW ATOMS ; CH3ONO ; BEAM |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000252851600007 |
| 出版者 | TAYLOR & FRANCIS LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2383072 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, M. -B. |
| 作者单位 | Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, S. -Y.,Zhang, C. -G.,Huang, M. -B.. Electronic states of the cis- and trans-ch3ono molecules: a caspt2 study[J]. Molecular physics,2007,105(23-24):2977-2986. |
| APA | Yu, S. -Y.,Zhang, C. -G.,&Huang, M. -B..(2007).Electronic states of the cis- and trans-ch3ono molecules: a caspt2 study.Molecular physics,105(23-24),2977-2986. |
| MLA | Yu, S. -Y.,et al."Electronic states of the cis- and trans-ch3ono molecules: a caspt2 study".Molecular physics 105.23-24(2007):2977-2986. |
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来源：中国科学院大学
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