On the multidimensionality of intramolecular hydrogen bond dynamics: Hydrogen transfer and IVR in 3,7-dichlorotropolone

Journal of Theoretical and Computational Chemistry

Volumn 3, Issue 4, 2004, Pages 567-597

  Giese, Kai ^a   Lahav, Doron ^a,b   Kühn, Oliver ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

Cartesian reaction surface; IR spectrum; Multiconfiguration time dependent Hartree method

Indexed keywords

3,7 DICHLOROTROPOLONE; HYDROGEN; HYDROXIDE; TROPOLONE DERIVATIVE; UNCLASSIFIED DRUG;

ABSORPTION; ANALYTIC METHOD; ARTICLE; COMPARATIVE STUDY; EXCITATION; HYDROGEN BOND; INTRAMOLECULAR VIBRATIONAL ENERGY REDISTRIBUTION; MOLECULAR DYNAMICS; MOLECULAR MODEL; QUALITATIVE ANALYSIS; QUANTUM CHEMISTRY; REACTION ANALYSIS; SIMULATION; SPECTRUM; SURFACE PROPERTY; TIME;

EID: 12144282409     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633604001264     Document Type: Article

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