Abstract
Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.
| Original language | English |
|---|---|
| Pages (from-to) | 7318-7333 |
| Number of pages | 16 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 18 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 2016 Jan 1 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water : Incorporation of the quantum effect between solute and solvent. / Watanabe, Hiroshi; Banno, Misa; Sakurai, Minoru.
In: Physical Chemistry Chemical Physics, Vol. 18, No. 10, 01.01.2016, p. 7318-7333.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water
T2 - Incorporation of the quantum effect between solute and solvent
AU - Watanabe, Hiroshi
AU - Banno, Misa
AU - Sakurai, Minoru
PY - 2016/1/1
Y1 - 2016/1/1
N2 - Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.
AB - Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.
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UR - http://www.scopus.com/inward/citedby.url?scp=84960155215&partnerID=8YFLogxK
U2 - 10.1039/c5cp07136d
DO - 10.1039/c5cp07136d
M3 - Article
AN - SCOPUS:84960155215
VL - 18
SP - 7318
EP - 7333
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 10
ER -