Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations

Masahiko Machida, Koichiro Kato, Motoyuki Shiga

研究成果: Contribution to journalArticle査読

12 被引用数 (Scopus)

抄録

The isotopologs of liquid water, H2O, D2O, and T2O, are studied systematically by first principles PIMD simulations, in which the whole entity of the electrons and nuclei are treated quantum mechanically. The simulation results are in reasonable agreement with available experimental data on isotope effects, in particular, on the peak shift in the radial distributions of H2O and D2O and the shift in the evaporation energies. It is found that, due to differences in nuclear quantum effects, the H atoms in the OH bonds more easily access the dissociative region up to the hydrogen bond center than the D (T) atoms in the OD (OT) bonds. The accuracy and limitation in the use of the current density-functional-theory-based first principles PIMD simulations are also discussed. It is argued that the inclusion of the dispersion correction or relevant improvements in the density functionals are required for the quantitative estimation of isotope effects.

本文言語英語
論文番号102324
ジャーナルJournal of Chemical Physics
148
10
DOI
出版ステータス出版済み - 3 14 2018
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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