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.
CITATION STYLE
Mas, E. M., Bukowski, R., Szalewicz, K., Groenenboom, G. C., Wormer, P. E. S., & Van Der Avoird, A. (2000). Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients. Journal of Chemical Physics, 113(16), 6687–6701. https://doi.org/10.1063/1.1311289
Mendeley helps you to discover research relevant for your work.