Gas-phase infrared spectrum of the protonated water dimer: Molecular dynamics simulation and accuracy of the potential energy surface

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1706-1710

  Sauer, Joachim ^a   Döbler, Jens ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Ab initio calculations; Hydrogen bonds; IR spectroscopy; Molecular dynamics

Indexed keywords

CALCULATIONS; DIMERS; GASES; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MOLECULES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SPECTROSCOPY;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; BENDING MOTION; GAS PHASE INFRARED SPECTRUM; INFRARED SPECTRUM; MOLECULAR DYNAMICS SIMULATIONS; WATER DIMERS; WATER MOLECULE;

MOLECULAR DYNAMICS;

EID: 24944557480     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200500075     Document Type: Article

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