title: Theoretical and experimental studies on vibrational energy relaxation of the CO stretching mode of acetone in alcohol solutions.
abstract: The vibrational energy relaxations (VERs) of the CO stretching mode of acetone and its complexes with alcohols are investigated by sub-picosecond pump-probe spectroscopy and molecular dynamics simulation. The time constants of the vibrational energy relaxation of the free acetone and that of the 1:1 complex are 4.4 and 2.3 ps for methanol solvent and 5.2 and 1.8 ps for 1-proponal solvent, respectively. The VER rate is accelerated a few times by formation of the hydrogen bond. This acceleration of the vibrational energy relaxation is successfully reproduced by the Landau-Teller method calculated from the molecular dynamics simulation. Molecular dynamics simulations reveal that the VER time of acetone with the hydrogen bond is largely affected by the solute polarization induced by solvent molecules.
authors.affiliation: Institute for Molecular Science, Myodaiji, Okazaki, 444-8585, Japan.
authors.forename: Masahiro
authors.initials: M
authors.lastname: Higashi
authors.forename: Satori
authors.initials: S
authors.lastname: Hirai
authors.forename: Motohiro
authors.initials: M
authors.lastname: Banno
authors.forename: Kaoru
authors.initials: K
authors.lastname: Ohta
authors.forename: Shinji
authors.initials: S
authors.lastname: Saito
authors.forename: Keisuke
authors.initials: K
authors.lastname: Tominaga
mesh_terms: D000096:Acetone / Q000737:chemistry*; D002248:Carbon Monoxide / Q000737:chemistry*; D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D012996:Solutions / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D012996:Solutions; D000096:Acetone; D002248:Carbon Monoxide; D000432:Methanol