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	Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules
	Chen, Xing ; Rinkevicius, Zilvinas（Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem） ; Cao, Zexing ; Cao ZX(曹泽星) ; Ruud, Kenneth（Univ Tromso, Dept Chem） ; Agren, Hans（Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem）
	2010-11-09
英文摘要	The present work addresses isotropic hyperfine coupling constants in polyatomic systems with a particular emphasis on a largely neglected, but a posteriori significant, effect, namely zero-point vibrational corrections. Using the density functional restricted-unrestricted approach, the zero-point vibrational corrections are evaluated for the allyl radical and four of its derivatives. In addition for establishing the numerical size of the zero-point vibrational corrections to the isotropic hyperfine coupling constants, we present simple guidelines useful for identifying hydrogens for which such corrections are significant. Based on our findings, we critically re-examine the computational procedures used for the determination of hyperfine coupling constants in general as well as the practice of using experimental hyperfine coupling constants as reference data when benchmarking and optimizing exchange-correlation functionals and basis sets for such calculations.; Research Council of Norway through a CoE[179568/V30]; Norwegian Supercomputing program; [191251]
语种	英语
出版者	ROYAL SOC CHEMISTRY
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1039/c0cp01443e]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chen, Xing,Rinkevicius, Zilvinas,Cao, Zexing,et al. Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules[J],2010.
APA	Chen, Xing,Rinkevicius, Zilvinas,Cao, Zexing,曹泽星,Ruud, Kenneth,&Agren, Hans.(2010).Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules..
MLA	Chen, Xing,et al."Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules".(2010).

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