Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor | |
Xiao, Yunlong ; Liu, Wenjian | |
刊名 | journal of chemical physics |
2013 | |
关键词 | NONLINEAR SEMIRIGID MOLECULES HYPERFINE INTERACTIONS POLYATOMIC-MOLECULES MAGNETIC-PROPERTIES QUANTUM-CHEMISTRY PARAMETERS |
DOI | 10.1063/1.4797496 |
英文摘要 | A relativistic molecular Hamiltonian that describes electrons fully relativistically and nuclei quasi-relativistically is proposed and transformed from the laboratory to the body-fixed frame of reference. As a first application of the resulting body-fixed relativistic molecular Hamiltonian, the long anticipated relativistic theory of nuclear spin-rotation (NSR) tensor is formulated rigorously. A "relativistic mapping" between experimental NSR and NMR is further proposed, which is of great value in establishing high-precision absolute NMR shielding scales. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4797496]; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000317788500004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 19; ARTICLE; 13; 138 |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.pku.edu.cn/handle/20.500.11897/224509] |
专题 | 化学与分子工程学院 |
推荐引用方式 GB/T 7714 | Xiao, Yunlong,Liu, Wenjian. Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor[J]. journal of chemical physics,2013. |
APA | Xiao, Yunlong,&Liu, Wenjian.(2013).Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor.journal of chemical physics. |
MLA | Xiao, Yunlong,et al."Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor".journal of chemical physics (2013). |
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