Body-fixed relativistic molecular Hamiltonian and its application to   nuclear spin-rotation tensor

doi:10.1063/1.4797496

CORC > 北京大学 > 化学与分子工程学院

	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).