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 language | English |
|---|---|
| Pages (from-to) | 8965-8971 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry A |
| Volume | 116 |
| Issue number | 36 |
| DOIs | |
| Publication status | Published - 2012 Sep 13 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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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 journal › Article
}
TY - JOUR
T1 - Direct simulations of anharmonic infrared spectra using quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD)
T2 - Methanol in water
AU - Ghosh, Manik Kumer
AU - Lee, Jooyong
AU - Choi, Cheol Ho
AU - Cho, Minhaeng
PY - 2012/9/13
Y1 - 2012/9/13
N2 - 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.
AB - 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.
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U2 - 10.1021/jp306807v
DO - 10.1021/jp306807v
M3 - Article
AN - SCOPUS:84866342572
VL - 116
SP - 8965
EP - 8971
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 36
ER -