Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem
文献类型：期刊论文
| 作者 | Zhao, Zhiqiang1,2; Chen, Jun1,2,3; Zhang, Zhaojun1,2; Zhang, Dong H.1,2; Wang, Xiao-Gang4; Carrington, Tucker, Jr.4; Gatti, Fabien5 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2018-02-21 |
| 卷号 | 148期号:7 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5019323 |
| 文献子类 | Article |
| 英文摘要 | Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the accuracy of the methods. In the first approach, for all the molecules, the coordinates are defined using three Radau vectors for the CH3 subsystem and a Jacobi vector between the remaining atom and the centre of mass of CH3. Euler angles specifying the orientation of a frame attached to CH3 with respect to a frame attached to the Jacobi vector are used as vibrational coordinates. A direct product potential-optimized discrete variable vibrational basis is used to build a Hamiltonian matrix. Ro-vibrational energies are computed using a re-started Arnoldi eigensolver. In the second approach, the coordinates are the spherical coordinates associated with four Radau vectors or three Radau vectors and a Jacobi vector, and the frame is an Eckart frame. Vibrational basis functions are products of contracted stretch and bend functions, and eigenvalues are computed with the Lanczos algorithm. For CH4, CHD3, and CH3D, we report the first J > 0 energy levels computed on the Wang-Carrington potential energy surface [X.-G. Wang and T. Carrington, J. Chem. Phys. 141(15), 154106 (2014)]. For CH3F, the potential energy surface of Zhao et al. [J. Chem. Phys. 144, 204302 (2016)] was used. All the results are in good agreement with experimental data. Published by AIP Publishing. |
| WOS关键词 | DISCRETE VARIABLE REPRESENTATION ; ROTATION-TUNNELING STATES ; GROUND VIBRATIONAL-STATE ; DIPOLE-MOMENT SURFACES ; N-ATOM PROBLEM ; HIGH-RESOLUTION ; QUANTUM-MECHANICS ; POTENTIAL-ENERGY ; WATER DIMER ; VARIATIONAL CALCULATIONS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000425808000014 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168690]  |
| 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 |
| 通讯作者 | Zhao, Zhiqiang |
| 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, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat iChEM, Siming South Rd 422, Xiamen 361005, Peoples R China 4.Queens Univ, Chem Dept, Kingston, ON K7L 3N6, Canada 5.Univ Paris 11, CNRS, ISMO, UMR 8214, F-91405 Orsay, France |
| 推荐引用方式 GB/T 7714 | Zhao, Zhiqiang,Chen, Jun,Zhang, Zhaojun,et al. Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem[J]. JOURNAL OF CHEMICAL PHYSICS,2018,148(7). |
| APA | Zhao, Zhiqiang.,Chen, Jun.,Zhang, Zhaojun.,Zhang, Dong H..,Wang, Xiao-Gang.,...&Gatti, Fabien.(2018).Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem.JOURNAL OF CHEMICAL PHYSICS,148(7). |
| MLA | Zhao, Zhiqiang,et al."Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem".JOURNAL OF CHEMICAL PHYSICS 148.7(2018). |
入库方式： OAI收割
来源：大连化学物理研究所
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