Correlation effects on the structure and dynamics of the H O hydrate: B3LYP/MM and MP2/MM MD simulations
Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 13, Issue: 36, Page: 16190-16196
2011
- 6Citations
- 5Captures
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Metrics Details
- Citations6
- Citation Indexes6
- CrossRef6
- Captures5
- Readers5
Article Description
Two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations, namely B3LYP/MM and MP2/MM, have been performed to investigate the possible influence of electron correlation on the structure and dynamics of the HO hydrate. In comparison to the previously published HF/MM results, both B3LYP/MM and MP2/MM simulations clearly reveal stronger HO-water hydrogen bond interactions, which are reflected in a slightly greater compactness of the HO hydrate. However, the B3LYP/MM simulation, although providing structural details very close to the MP2/MM data, shows an artificially slow dynamic nature of some first shell water molecules as a consequence of the formation of a long-lived HO⋯HO hydrogen bonding structure. © 2011 the Owner Societies.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=80053236142&origin=inward; http://dx.doi.org/10.1039/c1cp20823c; http://www.ncbi.nlm.nih.gov/pubmed/21847469; https://xlink.rsc.org/?DOI=c1cp20823c; https://dx.doi.org/10.1039/c1cp20823c; https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp20823c
Royal Society of Chemistry (RSC)
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