Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 121, Issue 36, Pages 6701-6712Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.7b05378
Keywords
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Funding
- Japan Society for the Promotion of Science (JSPS), Japan [JP25104003, JP26288003]
- Grants-in-Aid for Scientific Research [25104003, 26288003, 16H04095] Funding Source: KAKEN
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Using the flexible and polarizable model in the preceding paper, we performed comprehensive analysis of C-H stretching vibrations of ethanol and partially deuterated ones by molecular dynamics (MD) simulation. The overlapping band structures of the C-H stretching region including (i) methyl and methylene, (ii) the number of modes with Fermi resonances, and (iii) different trans/gauche conformers are disentangled by various analysis methods, such as isotope exchange, empirical potential parameter shift analysis, and separate calculations of conformers. The present analysis with MD simulation revealed unified assignment of infrared, Raman, and sum frequency generation (SFG) spectra. The analysis confirmed that the different conformers have significant influence on the assignment of CH2 vibrations. Band components and their signs in the imaginary-x((2)) spectra of SFG under various polarizations are also understood from the common assignment with the infrared and Rainan spectra.
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