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• W2004652136 abstract "This article addresses two questions regarding the decay of the CH stretch in liquid CHBr3. The first is whether the initial steps of the relaxation primarily involve energy redistribution within the excited molecule alone. Gas phase quantum mechanical and classical calculations are performed to examine the role of the solvent in this process. At the fundamental excitation level, it is found that CH stretch decay is, in fact, strongly solvent driven. The second question is on the applicability of a fully classical approach to the calculation of CH stretch condensed phase decay rates. To this end, nonequilibrium molecular dynamics simulations are performed. The results are compared with quantum mechanical rates computed previously. The two methods are found to be in fair agreement with each other. However, care must be exercised in the interpretation of the classical results." @default.
• W2004652136 created "2016-06-24" @default.
• W2004652136 creator A5030243146 @default.
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• W2004652136 date "2006-12-28" @default.
• W2004652136 modified "2023-09-27" @default.
• W2004652136 title "Relaxation of the CH stretch in liquid CHBr3: Solvent effects and decay rates using classical nonequilibrium simulations" @default.
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• W2004652136 doi "https://doi.org/10.1063/1.2403876" @default.
• W2004652136 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17199361" @default.
• W2004652136 hasPublicationYear "2006" @default.
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