Complete characterization of the water dimer vibrational ground state and testing the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) surfaces
نویسندگان
چکیده
FRANK N. KEUTSCH, NIR GOLDMAN, HEATHER A. HARKER, CLAUDE LEFORESTIER and RICHARD J. SAYKALLY* Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138, USA Chemistry and Materials Science Directorate, Lawrence Livermore National Lab, L-268, Livermore, CA 94551, USA Department of Chemistry, University of California, Berkeley, CA 94720, USA Laboratoire Structure et Dynamique des Systèmes Moléculaire et Solides (UMR 5636), CC014, Université des Sciences et Techniques du Langue-doc, 34095 Montpellier Cédex 05, France
منابع مشابه
Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces.
We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D(2)O)(2) microwave ...
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