| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394551 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠We have performed ab initio path integral Monte Carlo simulations for water trimer. ⺠The electron correlations have been taken into account up to the level of MP3. ⺠The MP3 method gives reasonable reproduction of the experimental O-O distance. ⺠We discuss interplay between the nuclear quantum and electron correlation effects.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Takatoshi Fujita, Shigenori Tanaka, Takayuki Fujiwara, Masa-Aki Kusa, Yuji Mochizuki, Motoyuki Shiga,