A cas study of the so, t-1, s-1, t-2, and s-2 states of the trans-hono molecule
文献类型：期刊论文
| 作者 | Yu, Shu-Yuan; Zhang, Cheng-Gen; Huang, Ming-Bao |
| 刊名 | Chemical physics letters
 |
| 出版日期 | 2007-06-08 |
| 卷号 | 440期号:4-6页码:187-193 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2007.04.057 |
| 通讯作者 | Huang, ming-bao(mbhuangl@gucas.ac.cn) |
| 英文摘要 | The s-0 (x(1)a'), t-1 (a(3)a"), s-1 (a(1)a"), t-2 (b(3)a") and s-2 (b(1)a') states of the (trans-)hono molecule were studied by using the casscf and caspt2 methods. the caspt2(//caspt2) adiabatic and vertical excitation energy values are in good agreement with available experimental data. the caspt2//casscf potential energy curves (pecs) calculations indicate that: (i) all the five states correlate with the products of oh (x-2 pi) + no (x-2 pi); (ii) along each of the t-1, s-1, and t-2 pecs there is a minimum followed by a transition state (barrier); and (iii) the repulsive s-2 pec crosses the t-2, s-1, and t-1 pecs. the geometries and relative energies for the stationary points along these pecs were calculated at the caspt2(//caspt2) level, and the calculations predict that the barrier height value for s-1 is negligibly small (0.0018 ev). (c) 2007 elsevier b.v. all rights reserved. |
| WOS关键词 | 2ND-ORDER PERTURBATION-THEORY ; ANO BASIS-SETS ; WAVE-FUNCTIONS ; NITROUS-ACID ; PHOTODISSOCIATION DYNAMICS ; MOTIONAL ANISOTROPY ; OH FRAGMENT ; ROW ATOMS ; SPECTRUM ; CIS |
| 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:000247843100004 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2381618 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang, Ming-Bao |
| 作者单位 | Grad Univ, Chinese Acad Sci, Coll Chem & Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Shu-Yuan,Zhang, Cheng-Gen,Huang, Ming-Bao. A cas study of the so, t-1, s-1, t-2, and s-2 states of the trans-hono molecule[J]. Chemical physics letters,2007,440(4-6):187-193. |
| APA | Yu, Shu-Yuan,Zhang, Cheng-Gen,&Huang, Ming-Bao.(2007).A cas study of the so, t-1, s-1, t-2, and s-2 states of the trans-hono molecule.Chemical physics letters,440(4-6),187-193. |
| MLA | Yu, Shu-Yuan,et al."A cas study of the so, t-1, s-1, t-2, and s-2 states of the trans-hono molecule".Chemical physics letters 440.4-6(2007):187-193. |
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来源：中国科学院大学
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