Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Journal of Molecular Structure: THEOCHEM

Volumn 425, Issue 1-2, 1998, Pages 95-100

  Wathelet, Valérie ^a   Champagne, Benoît ^a   Mosley, David H ^a   Perpète, Éric A ^a   André, Jean Marie ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

Ab initio; DFT; Molecular dynamics; Plane wave basis function; Vibrational frequencies

Indexed keywords

EID: 0042357453     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00161-9     Document Type: Article

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