Document Detail


Theoretical Study of Raman Spectra of Methanol in Aqueous Solutions: Non-Coincident Effect of the CO Stretch.
MedLine Citation:
PMID:  22443859     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Raman spectra of the CO stretch for liquid methanol and its aqueous solutions were simulated using the combined electronic structure and molecular dynamics simulation method. The instantaneous vibrational frequencies were obtained from an empirical mapping to the electrostatic potentials, while vibrational couplings between different molecules were calculated using the transition dipole coupling model. It is found that non-coincident effects (NCEs) at high concentrations are dominated by the intermolecular couplings of CO stretch and decrease monotonically as the methanol concentration decreases. This behavior is explained as the effect of reduced methanol-methanol hydrogen bonding with the addition of water. A non-monotonic change of the NCEs defined by peak position of the CO stretch as a function of methanol mole fraction is found, which is ascribed to peak asymmetry caused by reorientational dynamics.
Authors:
Yuan-Yuan Sun; Ren-Hui Zheng; Qiang Shi
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-3-23
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  -     Publication Date:  2012 Mar 
Date Detail:
Created Date:  2012-3-26     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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