Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra
文献类型：期刊论文
| 作者 | Yuan, KJ; Sun, ZG; Cong, SL; Lou, NQ |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2005-08-08 |
| 卷号 | 123期号:6 |
| 英文摘要 | the absorption spectra of the c((2)a(2))<- x(b-2(1)) transition of the obro molecule are calculated using three-dimensional time-dependent wave-packet method in radau coordinates for a total angular momentum j=0. the wave packet is propagated using the split operator technique associated with fast fourier transform. employing the basis functions obtained by one-dimensional fourier grid hamiltonian method, the initial wave packet is calculated directly on the three-dimensional fourier grid. the numerical model is characterized by simplicity and efficiency. the ab initio potential surfaces for the c((2)a(2)) and x(b-2(1)) states are used in the calculation. the calculated absorption spectra of the c((2)a(2))<- x(b-2(1)) transition of obro molecule agree well with the experimental results. (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] | vibrational-energy-levels ; ozone photodissociation ; schrodinger-equation ; triatomic-molecules ; bromine dioxides ; hartley band ; ab-initio ; radicals ; states ; argon |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000231310500033 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139660]  |
| 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.Dalian Univ Technol, Dept Phys, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yuan, KJ,Sun, ZG,Cong, SL,et al. Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra[J]. journal of chemical physics,2005,123(6). |
| APA | Yuan, KJ,Sun, ZG,Cong, SL,&Lou, NQ.(2005).Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra.journal of chemical physics,123(6). |
| MLA | Yuan, KJ,et al."Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra".journal of chemical physics 123.6(2005). |
入库方式： OAI收割
来源：大连化学物理研究所
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