PlumX Metrics
Embed PlumX Metrics

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
  • 6
    Citations
  • 0
    Usage
  • 5
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

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.

Provide Feedback

Have ideas for a new metric? Would you like to see something else here?Let us know