Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 118, Issue 23, Pages 6186-6197Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp500304z
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Funding
- Ministerio de Ciencia e Innovacion of Spain [CTQ2011-25872, CONSOLIDER CSD2009-00038]
- Fundacion Seneca del Centro de Coordinacion de la Investigacion de la Region de Murcia [08735/PI/08]
- Ministerio de Ciencia e Innovacion of Spain
- French computational facility CINES [lct2550]
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The vibrational relaxation of the amide I mode of deuterated N-methylacetamide in D2O solution is studied through nonequilibrium simulations using the semiempirical Born-Oppenheimer molecular dynamics (SEBOMD) approach to describe the whole solute-solvent system. Relaxation pathways and lifetimes are determined using the instantaneous normal mode (INM) analysis. The relaxation of the amide I mode is characterized by three different time scales; most of the excess energy (80%) is redistributed through intramolecular vibrational energy redistribution processes, with a smaller contribution (20%) of intermolecular energy flowing into the solvent. The amide II mode is found to contribute modestly (7%) to the relaxation mechanism. The amide I mode and the total vibrational energy decay curves obtained using SEBOMD and INM are in satisfactory agreement with the experimental measurements.
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