A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters |
| |
Authors: | Goldman Nir Leforestier Claude Saykally R J |
| |
Affiliation: | Lawrence Livermore National Laboratory, Chemistry and Materials Science Directorate, L-268, Livermore, CA 94551, USA. |
| |
Abstract: | We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration-rotation-tunnelling data). VRT(ASP-W)III is shown to not only be a model of high 'spectroscopic' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared with those from ab initio molecular dynamics, other potentials of 'spectroscopic' accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a 'spectroscopic' potential surface is able to correctly model condensed phase properties of water. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|