An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: Incorporation of the quantum effect between solute and solvent

Hiroshi Watanabe, Misa Banno, Minoru Sakurai

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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 languageEnglish
Pages (from-to)7318-7333
Number of pages16
JournalPhysical Chemistry Chemical Physics
Issue number10
Publication statusPublished - 2016 Jan 1


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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