Exact two-component relativistic theory for NMR parameters: General   formulation and pilot application

doi:10.1063/1.4764042

CORC > 北京大学 > 化学与分子工程学院

	Exact two-component relativistic theory for NMR parameters: General formulation and pilot application
	Sun, Qiming ; Xiao, Yunlong ; Liu, Wenjian
刊名	journal of chemical physics
	2012
关键词	diamagnetism magnetisation nuclear magnetic resonance paramagnetism perturbation theory relativistic corrections NUCLEAR MAGNETIC SHIELDINGS DENSITY-FUNCTIONAL CALCULATIONS NO-PAIR EQUATION REGULAR APPROXIMATION QUANTUM-CHEMISTRY PROJECTION OPERATORS PROGRAM PACKAGE BASIS-SETS ORDER ENERGY
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]; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000310854000008&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 20; ARTICLE; 17; 137
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/229289]
专题	化学与分子工程学院
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.
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.
MLA	Sun, Qiming,et al."Exact two-component relativistic theory for NMR parameters: General formulation and pilot application".journal of chemical physics (2012).