Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

Journal of Chemical Physics

Volumn 113, Issue 22, 2000, Pages 10062-10067

  Li, Xiaosong ^a   Millam, John M ^a   Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; PHOTODISSOCIATION; POTENTIAL ENERGY;

CLASSICAL TRAJECTORY CALCULATIONS; DENSITY FUNCTIONAL THEORY (DFT); MOLLER-PLESSET PERTURBATION THEORY;

FORMALDEHYDE;

EID: 0034516024     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1323503     Document Type: Article

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