Modified DVR3D for calculation of vibrational spectra
文献类型：期刊论文
| 作者 | Zhao, MY; Han, KL; He, GZ |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2005-10-01 |
| 卷号 | 18期号:5页码:675-678 |
| 关键词 | discrete variable representation legendre polynomials sine basis functions successive diagonalization and truncation technique vibrational spectra |
| 英文摘要 | the modified discrete variable representation for three-dimension (dvr3d) method was applied to the determination of the vibrational energy levels of the fundamental electronic state of h2s and h2o. the hamiltonian was expressed in jacobi coordinates and developed on a dvr basis for each internal coordinate. the angular coordinate used a dvr based on legendre polynomials and the radial coordinates utilized a dvr based on sine basis functions. successive diagonalization and truncation technique was used to reduce the size of the final hamiltonian matrix to he diagonalized. calculations were presented for h2s and h2o to demonstrate the accuracy of these algorithms. |
| 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] | discrete variable representation ; potential-energy surfaces ; fully pointwise calculation ; triatomic-molecules ; scattering ; states ; h-3+ ; h2s |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000233231700008 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139771]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Ctr Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, MY,Han, KL,He, GZ. Modified DVR3D for calculation of vibrational spectra[J]. chinese journal of chemical physics,2005,18(5):675-678. |
| APA | Zhao, MY,Han, KL,&He, GZ.(2005).Modified DVR3D for calculation of vibrational spectra.chinese journal of chemical physics,18(5),675-678. |
| MLA | Zhao, MY,et al."Modified DVR3D for calculation of vibrational spectra".chinese journal of chemical physics 18.5(2005):675-678. |
入库方式： OAI收割
来源：大连化学物理研究所
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