期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 115, 期 18, 页码 5545-5553出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp111308f
关键词
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资金
- Japan Society for the Promotion of Science [B19350011, 21.961]
- Grants-in-Aid for Scientific Research [22350006] Funding Source: KAKEN
We have developed a polarizable water model for classical molecular dynamics simulations of vibrational spectroscopies, which covers from low-frequency intermolecular modes to high-frequency intramolecular vibrational modes. The model utilizes the ab initio derived geometry-dependent multipole moment surfaces to depict the instantaneous charge density of a water molecule. Multipoles up to quadrupole are included for the permanent multipoles, while those up to dipole are included for the induced multipoles. The polarization of molecules is described by a distributed polarizability model. At room temperature, the present model is able to reproduce experimental infrared and Raman spectra of intramolecular vibrational modes, except for the blue peak shift due to a limitation of the classical simulation based on a quantum mechanical potential. The calculated infrared spectrum for low-frequency intermolecular modes agreed reasonably well with the experimental signals.
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