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

作者：Fujita Takatoshi^*; Tanaka Shigenori; Fujiwara Takayuki; Kusa Masa Aki; Mochizuki Yuji; Shiga Motoyuki

来源：Computational and Theoretical Chemistry, 2012, 997: 7-13.

DOI：10.1016/j.comptc.2012.07.029

• Ab initio path integral Monte Carlo
• Water trimer
• Electron correlation
• Nuclear quantum effects
• Hydrogen bonds

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 Moller-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.

• 出版日期2012-10-1