Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality

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A method designed to analyse transmission mechanisms of NMR indirect spin-spin coupling constants based on the use of localized molecular orbitals and inner-projections of the polarization propagator at the RPA level has been implemented within an ab initio approach. Former semi-empirical versions o...

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Detalles Bibliográficos
Autores principales:	Ruiz De Azúa, M.C., Giribet, C.G., Vizioli, C.V., Contreras, R.H.
Formato:	JOUR
Materias:	Bond contributions IPPP-CLOPPA NMR coupling constants Pyramidality
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p141_RuizDeAzua
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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