Infrared absorption and Raman scattering spectra of water under pressure via first principles molecular dynamics
池田 隆司
Ikeda, Takashi
From both the polarized and depolarized Raman scattering spectra of supercritical water a peak located at around 1600 cm$$^{-1}$$, attributed normally to bending mode of water molecules, was experimentally observed to vanish, whereas the corresponding peak remains clearly visible in the measured infrared (IR) absorption spectrum. In this computational study a theoretical formulation for analyzing the IR and Raman spectra is developed via first principles molecular dynamics combined with the modern polarization theory. We demonstrate that the experimentally observed peculiar behavior of the IR and Raman spectra for water are well reproduced in our computational scheme. We discuss the origins of a feature observed at 1600 cm$$^{-1}$$ in Raman spectra of ambient water.
使用言語 : English
掲載資料名 : Journal of Chemical Physics
: 141
: 4
ページ数 : p.044501_1 - 044501_8
発行年月 : 2014/07
出版社名 : American Institute of Physics
特許データ :
論文URL :
キーワード : water; infrared absorption; Raman scattering; first principles molecular dynamics; polarization theory
使用施設 :
広報プレスリリース :
受委託・共同研究相手機関 :
登録番号 : AA20140266
抄録集掲載番号 : 42001075
論文投稿番号 : 14719
Accesses  (From Jun. 2, 2014)
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