A combined nuclear dynamics and electronic study of the coupling between the internal rotation of the methyl group and the intramolecular proton transfer in 5-methyltropolone

Journal of Chemical Physics

Volumn 117, Issue 16, 2002, Pages 7525-7533

  Vendrell, Oriol ^a   Moreno, Miquel ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DEGREES OF FREEDOM (MECHANICS); ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FUNCTIONS; INTERFACIAL ENERGY; MOLECULAR VIBRATIONS; NUCLEAR PROPERTIES; ORGANIC COMPOUNDS; POTENTIAL ENERGY; QUANTUM THEORY;

ELECTRONIC CALCULATIONS; INTERNAL ROTATION; INTRAMOLECULAR PROTON TRANSFER; METHYLTROPOLONE; NUCLEAR DYNAMICS; WAVE FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 0037159435     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1503317     Document Type: Article

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