Theoretical and Experimental Studies on Vibrational Energy Relaxation of the CO Stretching Mode of Acetone in Alcohol Solutions

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• 作者：Masahiro Higashi ; Satori Hirai ; Motohiro Banno ; Kaoru Ohta ; Shinji Saito ; Keisuke Tominaga
• 刊名：The Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：April 25, 2013
• 年：2013
• 卷：117
• 期：16
• 页码：4723-4731
• 全文大小：595K
• 年卷期：v.117,no.16(April 25, 2013)
• ISSN：1520-5207

文摘

The vibrational energy relaxations (VERs) of the CO stretching mode of acetone and its complexes with alcohols are investigated by sub-picosecond pump鈥損robe 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鈥揟eller 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.