NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method

The NMR spin coupling parameters, 1 J(N,H) and 2 J(H,H), and the chemical shielding, σ(15N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate statistically uncorrelated configurations that are submitted to density funct...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (52), p.14936-14942
Hauptverfasser:	Gester, Rodrigo M, Georg, Herbert C, Canuto, Sylvio, Caputo, M. Cristina, Provasi, Patricio F
Format:	Artikel
Sprache:	eng
Schlagworte:	Ammonia - chemistry Magnetic Resonance Spectroscopy Monte Carlo Method Quantum Theory Solutions Static Electricity
Online-Zugang:	Volltext
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