Exact two-component relativistic theory for NMR parameters: General formulation and pilot application
文献类型：期刊论文
| 作者 | Sun, Qiming; Xiao, Yunlong; Liu, Wenjian1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2012-11-07 |
| 卷号 | 137期号:17 |
| 关键词 | Diamagnetism Magnetisation Nuclear Magnetic Resonance Paramagnetism Perturbation Theory Relativistic Corrections |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4764042 |
| 英文摘要 | The previously proposed exact two-component (X2C) relativistic theory of nuclear magnetic resonance (NMR) parameters [Q. Sun, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys. 131, 081101 (2009)] is reformulated to accommodate two schemes for kinetic balance, five schemes for magnetic balance, and three schemes for decoupling in a unified manner, at both matrix and operator levels. In addition, three definitions of spin magnetization are considered in the coupled-perturbed Kohn-Sham equation. Apart from its simplicity, the most salient feature of X2C-NMR lies in that its diamagnetic and paramagnetic terms agree individually with the corresponding four-component counterparts for any finite basis. For practical applications, five approximate schemes for the first order coupling matrix X-10 and four approximate schemes for the treatment of two-electron integrals are introduced, which render the computations of X2C-NMR very much the same as those of approximate two-component approaches. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4764042] |
| 语种 | 英语 |
| WOS记录号 | WOS:000310854000008 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/43391]  |
| 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, State Key Lab Rare Earth Mat Chem & Applicat, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci,Coll Chem & Mol Engn, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Qiming,Xiao, Yunlong,Liu, Wenjian. Exact two-component relativistic theory for NMR parameters: General formulation and pilot application[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(17). |
| APA | Sun, Qiming,Xiao, Yunlong,&Liu, Wenjian.(2012).Exact two-component relativistic theory for NMR parameters: General formulation and pilot application.JOURNAL OF CHEMICAL PHYSICS,137(17). |
| MLA | Sun, Qiming,et al."Exact two-component relativistic theory for NMR parameters: General formulation and pilot application".JOURNAL OF CHEMICAL PHYSICS 137.17(2012). |
入库方式： OAI收割
来源：化学研究所
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