On the Construction of Kramers Paired Double Group Symmetry Functions
文献类型：期刊论文
| 作者 | Peng, Daoling1; Ma, Jianyi2; Liu, Wenjian1 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2009-08-15 |
| 卷号 | 109期号:10页码:2149-2167 |
| 关键词 | Relativistic Quantum Chemistry Double Point Group Time-reversal Symmetry Clebsch-gordan Coefficients |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.22078 |
| 英文摘要 | Relativistic quantum chemical calculations on molecular systems can greatly be expedited by making use of the full molecular symmetry, including both double point group and time-reversal symmetry. A simple yet general scheme is proposed here to make double point group symmetry functions also form Kramers pairs such that the resulting operator matrices have the desired structure (i.e., quaternion, complex, or real). The key idea is to insert appropriate phase factors into the symmetry functions or make a Suitable unitary transformation of them. Arbitrary finite double point groups can be hand led in the same way. As for a product basis, the same symmetrization can be achieved by simple modifications of the vector coupling (Clebsch-Gordan) coefficients. This is especially of interest to, e.g., time-dependent relativistic density functional linear response theory or relativistic two-electron repulsion integral evaluations in general. Several examples are provided to illustrate the algorithm and its efficiency. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2149-2167, 2009 |
| 语种 | 英语 |
| WOS记录号 | WOS:000267086900010 |
| 出版者 | JOHN WILEY & SONS INC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66917]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liu, Wenjian |
| 作者单位 | 1.Peking Univ, Inst Theoret & Computat Chem,Ctr Computat Sci & E, Beijing Natl Lab Mol Sci,Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China 2.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, Daoling,Ma, Jianyi,Liu, Wenjian. On the Construction of Kramers Paired Double Group Symmetry Functions[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2009,109(10):2149-2167. |
| APA | Peng, Daoling,Ma, Jianyi,&Liu, Wenjian.(2009).On the Construction of Kramers Paired Double Group Symmetry Functions.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,109(10),2149-2167. |
| MLA | Peng, Daoling,et al."On the Construction of Kramers Paired Double Group Symmetry Functions".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109.10(2009):2149-2167. |
入库方式： OAI收割
来源：化学研究所
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