NMR chemical shielding and spin-spin coupling constants of liquid NH 3: A systematic investigation using the sequential QM/MM method

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 14936-14942

  Gester, Rodrigo M ^a   Georg, Herbert C ^b,c   Canuto, Sylvio ^a   Cristina Caputo, M ^c   Provasi, Patricio F ^d  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b FEDERAL UNIVERSITY OF GOIÁS   (Brazil)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^d UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; CHEMICAL SHIFT; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; DEUTERIUM; MOLECULES; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE; SHIELDING; SPIN DYNAMICS; TIME VARYING SYSTEMS; VAPORS;

AMMONIA MOLECULES; CHEMICAL SHIELDING; DENSITY FUNCTIONAL THEORY CALCULATIONS; DEUTERATED LIQUIDS; ELECTRONIC POLARIZATION; EXPERIMENTAL VALUES; GEOMETRY RELAXATION; HYDROGEN BONDED MOLECULES; ITERATIVE PROCEDURES; LENNARD-JONES POTENTIAL; LIQUID AMMONIA; LIQUID CHEMICALS; MONTE CARLO SIMULATION; PURE SOLVENTS; QM/MM METHOD; SOLVENT MOLECULES; SPIN COUPLINGS; SPIN-SPIN COUPLING CONSTANTS; SYSTEMATIC INVESTIGATIONS; THEORETICAL MODELS; THEORETICAL RESULT;

LIQUIDS;

EID: 84961983889     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9050484     Document Type: Article

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