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タイトル: Semiquantum molecular dynamics simulation of liquid water by time-dependent Hartree approach.
著者: Kim, Hyeon-Deuk  KAKEN_id  orcid https://orcid.org/0000-0002-5815-8041 (unconfirmed)
Ando, Koji  KAKEN_id
著者名の別形: 金, 賢得
安藤, 耕司
発行日: 14-Aug-2009
出版者: American Institute of Physics
誌名: The Journal of chemical physics
巻: 131
号: 6
論文番号: 064501
抄録: Semiquantum liquid water molecular dynamics simulation was developed using the time-dependent Hartree approach. The classical intra- and intermolecular potential functions of water were extended to describe the wave packet (WP) hydrogen atoms. The equations of motion with an extended phase space including auxiliary coordinates and momenta representing the hydrogen WP widths were derived and solved. The molecular dynamics simulation of semiquantum water demonstrated that the semiquantum hydrogen atoms make the liquid water less structured and the hydrogen bonds weakened. The poor structurization in liquid water was inferred from the increased mobility of a water molecule and the redshift of OH stretching frequency. The zero-point energy introduced by the semiquantum hydrogens enhances the anharmonic potential effects and contributes to the redshifted OH stretching vibration. We found a significant peak around 4400 cm(-1) in the absorption spectrum resulting from the energy exchange between the WP width dynamics and the coupling of the OH stretching mode and the rotational motion of each water. We proposed that a liquid free energy landscape is smoothed due to semiquantum hydrogen atoms, and influences the liquid structure and dynamics.
著作権等: © 2009 American Institute of Physics
URI: http://hdl.handle.net/2433/91543
DOI(出版社版): 10.1063/1.3200937
PubMed ID: 19691391
出現コレクション:学術雑誌掲載論文等

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