Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients

  • Mas E
  • Bukowski R
  • Szalewicz K
 et al. 
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Abstract

A new pair potential for water, SAPT-5s, was created based on SAPT ab initio calculations. The site-site functional form of SAPT-5 proved to be equally capable to reproduce the ab initio points. It was emphasized that the SAPT-5s PES provides the most accurate representation of the water dimer potential to date.

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Authors

  • Eric M. Mas

  • Robert Bukowski

  • Krzysztof Szalewicz

  • Gerrit C. Groenenboom

  • Paul E.S. Wormer

  • Ad Van Der Avoird

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