Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol

Lin Wang, Tatsuya Ishiyama, Akihiro Morita

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

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 Χ(2) spectra of SFG under various polarizations are also understood from the common assignment with the infrared and Raman spectra. (Graph Presented).

Original languageEnglish
Pages (from-to)6701-6712
Number of pages12
JournalJournal of Physical Chemistry A
Volume121
Issue number36
DOIs
Publication statusPublished - 2017 Sep 14

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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