Exact two-component relativistic theory for nuclear magnetic resonance parameters
文献类型：期刊论文
| 作者 | Sun, Qiming; Liu, Wenjian1; Xiao, Yunlong; Cheng, Lan |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009-08-28 |
| 卷号 | 131期号:8 |
| 关键词 | Nuclear Magnetic Resonance Nuclear Screening Relativistic Corrections Transfer Function Matrices |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3216471 |
| 英文摘要 | An exact two-component (X2C) relativistic theory for nuclear magnetic resonance parameters is obtained by first a single block-diagonalization of the matrix representation of the Dirac operator in a magnetic-field-dependent basis and then a magnetic perturbation expansion of the resultant two-component Hamiltonian and transformation matrices. Such a matrix formulation is not only simple but also general in the sense that the various ways of incorporating the field dependence can be treated in a unified manner. The X2C dia- and paramagnetic terms agree individually with the corresponding four-component ones up to machine accuracy for any basis. |
| 语种 | 英语 |
| WOS记录号 | WOS:000269723100001 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/65769]  |
| 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,Liu, Wenjian,Xiao, Yunlong,et al. Exact two-component relativistic theory for nuclear magnetic resonance parameters[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(8). |
| APA | Sun, Qiming,Liu, Wenjian,Xiao, Yunlong,&Cheng, Lan.(2009).Exact two-component relativistic theory for nuclear magnetic resonance parameters.JOURNAL OF CHEMICAL PHYSICS,131(8). |
| MLA | Sun, Qiming,et al."Exact two-component relativistic theory for nuclear magnetic resonance parameters".JOURNAL OF CHEMICAL PHYSICS 131.8(2009). |
入库方式： OAI收割
来源：化学研究所
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