CuII in liquid ammonia: An approach by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulation

ChemPhysChem

Volumn 5, Issue 3, 2004, Pages 342-348

  Schwenk, Christian F ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Ab initio calculation; Copper; Jahn Teller distortion; Molecular dynamics; Solvation structures

Indexed keywords

AMMONIA; CALCULATIONS; COPPER; DENSITY FUNCTIONAL THEORY; HYDRATION; JAHN-TELLER EFFECT; LIGANDS; LIQUEFIED GASES; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION KINETICS; SOLVATION;

AB INITIO CALCULATIONS; COORDINATED COMPLEXES; GEOMETRICAL ARRANGEMENTS; HYBRID DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS SIMULATIONS; SOLVATION STRUCTURE; SOLVENT EXCHANGE REACTION; STRETCHING FREQUENCY;

MOLECULAR DYNAMICS;

AMMONIA; COPPER; NITROGEN;

AB INITIO CALCULATION; ARTICLE; GEOMETRY; HYDRATION; MOLECULAR DYNAMICS; QUANTUM MECHANICS; SIMULATION; SOLVATION;

EID: 2442580637     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200300972     Document Type: Article

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