Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects
Computational and Theoretical Chemistry, ISSN: 2210-271X, Vol: 997, Page: 7-13
2012
- 11Citations
- 16Captures
Metric Options: Counts1 Year3 YearSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Article Description
We have performed ab initio path integral Monte Carlo simulations for water trimer (H 2 O) 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.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S2210271X1200374X; http://dx.doi.org/10.1016/j.comptc.2012.07.029; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84866300752&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S2210271X1200374X; https://dx.doi.org/10.1016/j.comptc.2012.07.029
Elsevier BV
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know