Zero-Point Corrections for Isotropic Coupling Constants for Cyclohexadienyl Radical, C6H7 and C6H6Mu: Beyond the Bond Length Change Approximation

Zero-Point Corrections for Isotropic Coupling Constants for Cyclohexadienyl Radical, C6H7 and C6H6Mu: Beyond the Bond Length Change Approximation

Zero-point vibrational level averaging for electron spin resonance (ESR) and muon spin resonance (µSR) hyperfine coupling constants (HFCCs) are computed for H and Mu isotopomers of the cyclohexadienyl radical. A local mode approximation previously developed for computation of the effect of replaceme...

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Bibliographic Details
Main Authors: Bruce S. Hudson, Suzanne K. Chafetz
Format: Article
Language:English
Published: MDPI AG 2013-04-01
Series:Molecules
Subjects:
muon
cyclohexadienyl
spin resonance
zero-point
hyperfine coupling
DFT
Online Access:http://www.mdpi.com/1420-3049/18/5/4906

Internet

http://www.mdpi.com/1420-3049/18/5/4906

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