A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study
文献类型：期刊论文
| 作者 | Sun, ZG; Lou, NQ; Nyman, G |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2005-02-01 |
| 卷号 | 122期号:5 |
| 英文摘要 | time-dependent wave packet calculations of the (a (2)a(2)<--x b-2(1)) absorption and raman spectra of the oclo molecule are reported. the fourier grid hamiltonian method in three dimensions is employed. the x b-2(1) ground state ab initio potential energy surface reported by peterson [j. chem. phys. 109, 8864 (1998)] is used together with his corresponding a (2)a(2) state surface or the revised surface of the a (2)a(2) state by xie and guo [chem. phys. lett. 307, 109 (1999)]. radau coordinates are used to describe the vibrations of a nonrotating oclo molecule. the split-operator method combined with fast fourier transform is applied to propagate the wave function. we find that the ab initio a (2)a(2) potential energy surface better reproduces the detailed structures of the absorption spectrum at long wavelength, while the revised surface of the a (2)a(2) state, consistent with the work of xie and guo, better reproduces the overall shape and the energies of the vibrational levels. both surfaces of the a (2)a(2) state can reasonably reproduce the experimental raman spectra but neither does so in detail for the numerical model employed in the present work. (c) 2005 american institute of physics. |
| 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] | equilibrium potential-energy ; chlorine dioxide ; photodissociation dynamics ; electronic states ; band system ; spectroscopy ; resonance ; clo2 ; transition ; scattering |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000226880100029 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139620]  |
| 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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Dalian 116023, Peoples R China 3.Univ Gothenburg, Dept Chem Phys Chem, SE-41296 Gothenburg, Sweden |
| 推荐引用方式 GB/T 7714 | Sun, ZG,Lou, NQ,Nyman, G. A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study[J]. journal of chemical physics,2005,122(5). |
| APA | Sun, ZG,Lou, NQ,&Nyman, G.(2005).A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study.journal of chemical physics,122(5). |
| MLA | Sun, ZG,et al."A (2)A(2)<-(XB1)-B-2 absorption and Raman spectra of the OClO molecule: A three-dimensional time-dependent wave packet study".journal of chemical physics 122.5(2005). |
入库方式： OAI收割
来源：大连化学物理研究所
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