Direct simulations of anharmonic infrared spectra using quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD): Methanol in water

Manik Kumer Ghosh, Jooyong Lee, Cheol Ho Choi, Minhaeng Cho

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

One of the most stringent tests for chemical accuracy of a hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation method would be to directly compare the calculated vibrational spectra with the corresponding experimental results. Here, the applicability of hybrid QM/effective fragment potential (EFP) to the simulations of methanol infrared spectra is investigated in detail. It is demonstrated that the QM/EFP simulations in combination with time correlation function theory yield not only the fundamental transition bands but also the major overtone and combination bands of methanol dissolved in water in both mid- and near-IR regions. This clearly indicates that the QM/EFP-molecular dynamics can be a viable way of obtaining an anharmonic infrared spectrum that provides information on solvatochromic frequency shifts and fluctuations, solute-solvent interaction-induced dephasing, and anharmonic coupling effects on vibrational spectra of aqueous solutions. We anticipate that the computational protocol developed here can be effectively used to simulate both one- and two-dimensional vibrational spectra of biomolecules and chemically reactive systems in condensed phases.

Original languageEnglish
Pages (from-to)8965-8971
Number of pages7
JournalJournal of Physical Chemistry A
Volume116
Issue number36
DOIs
Publication statusPublished - 2012 Sep 13

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Vibrational spectra
Molecular Dynamics Simulation
vibrational spectra
Methanol
Molecular dynamics
infrared spectra
methyl alcohol
fragments
molecular dynamics
Infrared radiation
Water
water
simulation
Biomolecules
frequency shift
solutes
aqueous solutions
harmonics
Computer simulation
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Direct simulations of anharmonic infrared spectra using quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD) : Methanol in water. / Ghosh, Manik Kumer; Lee, Jooyong; Choi, Cheol Ho; Cho, Minhaeng.

In: Journal of Physical Chemistry A, Vol. 116, No. 36, 13.09.2012, p. 8965-8971.

Research output: Contribution to journalArticle

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