Fully relativistic theories and methods for NMR parameters
文献类型：期刊论文
| 作者 | Xiao, Yunlong1,2; Sun, Qiming1,2; Liu, Wenjian1,2 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2012 |
| 卷号 | 131期号:1 |
| 关键词 | Nmr Parameters Four-component Relativistic Theories Orbital Decomposition Magnetic Balance Gauge-including Atomic Orbitals |
| ISSN号 | 1432-881X |
| DOI | 10.1007/s00214-011-1080-z |
| 英文摘要 | Nuclear magnetic shielding and spin-spin coupling constants are intrinsically all-electron relativistic properties and demand in principle fully relativistic treatments. Here, the magnetic balance (MB) condition plays an essential role, both conceptually and computationally. The various formulations can be unified in terms of the idea of "orbital decomposition." Further combined with the ansatz of "gauge-including atomic orbitals" (GIAO) for distributed gauge origins leads to very efficient four-component relativistic methods at both the mean-field and correlated levels. To illustrate the latter, the no-pair MB-GIAO-MP2 expressions for nuclear shieldings are derived in two different ways, one with the derivative technique and the other through the induced current. Due to the non-variational nature of MP2, the two expressions are not identical. The current-dependent expression is much simpler and appears more natural in view of the experimental measurement. |
| 语种 | 英语 |
| WOS记录号 | WOS:000300213700009 |
| 出版者 | SPRINGER |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/43397]  |
| 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 | Xiao, Yunlong,Sun, Qiming,Liu, Wenjian. Fully relativistic theories and methods for NMR parameters[J]. THEORETICAL CHEMISTRY ACCOUNTS,2012,131(1). |
| APA | Xiao, Yunlong,Sun, Qiming,&Liu, Wenjian.(2012).Fully relativistic theories and methods for NMR parameters.THEORETICAL CHEMISTRY ACCOUNTS,131(1). |
| MLA | Xiao, Yunlong,et al."Fully relativistic theories and methods for NMR parameters".THEORETICAL CHEMISTRY ACCOUNTS 131.1(2012). |
入库方式： OAI收割
来源：化学研究所
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