Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects

[Display omitted] ► We have performed ab initio path integral Monte Carlo simulations for water trimer. ► The electron correlations have been taken into account up to the level of MP3. ► The MP3 method gives reasonable reproduction of the experimental O–O distance. ► We discuss interplay between the...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2012-10, Vol.997, p.7-13
Main Authors: Fujita, Takatoshi, Tanaka, Shigenori, Fujiwara, Takayuki, Kusa, Masa-Aki, Mochizuki, Yuji, Shiga, Motoyuki
Format: Article
Language:English
Subjects:
Ab initio path integral Monte Carlo
Electron correlation
Hydrogen bonds
Nuclear quantum effects
Water trimer
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Summary:[Display omitted] ► We have performed ab initio path integral Monte Carlo simulations for water trimer. ► The electron correlations have been taken into account up to the level of MP3. ► The MP3 method gives reasonable reproduction of the experimental O–O distance. ► We discuss interplay between the nuclear quantum and electron correlation effects. We have performed ab initio path integral Monte Carlo simulations for water trimer (H2O)3 system. The electron correlation effects have been taken into account up to the level of third-order Møller-Plesset (MP3) perturbation theory. Through comparisons of calculated geometrical properties of water trimer such as O–O distance, O–H–O angle, and torsional angle between O–H and O–O–O plane, the interplays among the nuclear quantum, thermal and electron correlation effects are analyzed quantitatively.
ISSN:2210-271X
DOI:10.1016/j.comptc.2012.07.029