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- W2321109755 endingPage "5553" @default.
- W2321109755 startingPage "5545" @default.
- W2321109755 abstract "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." @default.
- W2321109755 created "2016-06-24" @default.
- W2321109755 creator A5019456043 @default.
- W2321109755 creator A5036458048 @default.
- W2321109755 date "2011-04-12" @default.
- W2321109755 modified "2023-10-10" @default.
- W2321109755 title "A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies" @default.
- W2321109755 cites W1585091301 @default.
- W2321109755 cites W1969550045 @default.
- W2321109755 cites W1970690534 @default.
- W2321109755 cites W1972865897 @default.
- W2321109755 cites W1974570451 @default.
- W2321109755 cites W1974762672 @default.
- W2321109755 cites W1976636184 @default.
- W2321109755 cites W1978863228 @default.
- W2321109755 cites W1980014308 @default.
- W2321109755 cites W1981235086 @default.
- W2321109755 cites W1986350436 @default.
- W2321109755 cites W1987178045 @default.
- W2321109755 cites W1989259122 @default.
- W2321109755 cites W1990536516 @default.
- W2321109755 cites W1993300526 @default.
- W2321109755 cites W1996144996 @default.
- W2321109755 cites W1996188482 @default.
- W2321109755 cites W1997877996 @default.
- W2321109755 cites W1998104554 @default.
- W2321109755 cites W2000688419 @default.
- W2321109755 cites W2003013803 @default.
- W2321109755 cites W2007700073 @default.
- W2321109755 cites W2008435912 @default.
- W2321109755 cites W2009096466 @default.
- W2321109755 cites W2010104737 @default.
- W2321109755 cites W2010499880 @default.
- W2321109755 cites W2012269163 @default.
- W2321109755 cites W2014243239 @default.
- W2321109755 cites W2014701074 @default.
- W2321109755 cites W2017835622 @default.
- W2321109755 cites W2020546548 @default.
- W2321109755 cites W2021971450 @default.
- W2321109755 cites W2022634066 @default.
- W2321109755 cites W2023417396 @default.
- W2321109755 cites W2024135408 @default.
- W2321109755 cites W2027719787 @default.
- W2321109755 cites W2028174310 @default.
- W2321109755 cites W2029190682 @default.
- W2321109755 cites W2031923506 @default.
- W2321109755 cites W2036757688 @default.
- W2321109755 cites W2037122475 @default.
- W2321109755 cites W2038694201 @default.
- W2321109755 cites W2040389959 @default.
- W2321109755 cites W2042426345 @default.
- W2321109755 cites W2042998938 @default.
- W2321109755 cites W2046001409 @default.
- W2321109755 cites W2048963291 @default.
- W2321109755 cites W2049475242 @default.
- W2321109755 cites W2052367774 @default.
- W2321109755 cites W2054160223 @default.
- W2321109755 cites W2054436021 @default.
- W2321109755 cites W2058055035 @default.
- W2321109755 cites W2058493027 @default.
- W2321109755 cites W2058955158 @default.
- W2321109755 cites W2059232382 @default.
- W2321109755 cites W2060227993 @default.
- W2321109755 cites W2061229568 @default.
- W2321109755 cites W2066872223 @default.
- W2321109755 cites W2070912302 @default.
- W2321109755 cites W2076811489 @default.
- W2321109755 cites W2077501220 @default.
- W2321109755 cites W2078118504 @default.
- W2321109755 cites W2079571525 @default.
- W2321109755 cites W2080143780 @default.
- W2321109755 cites W2082032735 @default.
- W2321109755 cites W2084197922 @default.
- W2321109755 cites W2085487350 @default.
- W2321109755 cites W2085588820 @default.
- W2321109755 cites W2085859531 @default.
- W2321109755 cites W2087027716 @default.
- W2321109755 cites W2090627784 @default.
- W2321109755 cites W2091355161 @default.
- W2321109755 cites W2092735708 @default.
- W2321109755 cites W2103591578 @default.
- W2321109755 cites W2104756975 @default.
- W2321109755 cites W2110300847 @default.
- W2321109755 cites W2111623215 @default.
- W2321109755 cites W2114722820 @default.
- W2321109755 cites W2123463698 @default.
- W2321109755 cites W2138305674 @default.
- W2321109755 cites W2139097746 @default.
- W2321109755 cites W2147784945 @default.
- W2321109755 cites W2170006871 @default.
- W2321109755 cites W2326024856 @default.
- W2321109755 cites W3104017686 @default.
- W2321109755 cites W3105094965 @default.
- W2321109755 cites W4238293535 @default.
- W2321109755 cites W4249914948 @default.
- W2321109755 doi "https://doi.org/10.1021/jp111308f" @default.
- W2321109755 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21486049" @default.
- W2321109755 hasPublicationYear "2011" @default.