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 C.
AU - Banno, Misa
AU - Sakurai, Minoru
N1 - Funding Information:
This work was supported by the JSPS Grant-in-Aid for JSPS Fellows. The computations were performed at the computer centers of the Tokyo Institute of Technology. The authors gratefully acknowledge support from Dr T. Kubar?, Dipl. M. Kubillus, and Prof. M. Elstner for helpful discussions about DFTB.
Publisher Copyright:
© the Owner Societies 2016.
PY - 2016
Y1 - 2016
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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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 -