LETTERS Water Dimers in the Atmosphere: Equilibrium Constant for Water Dimerization from the VRT(ASP-W) Potential Surface
نویسندگان
چکیده
Nir Goldman,† Raymond S. Fellers,‡ Claude Leforestier,§ and Richard J. Saykally*,† Department of Chemistry, UniVersity of California, Berkeley, California 94720-1416, Yahoo!, 3420 Central Expressway, Santa Clara, California 95051, Laboratoire Structure et Dynamique des Systèmes Moléculaire et Solides (UMR 5636), CC 014, UniVersité des Sciences et Techniques du Langue-doc, 34095 Montpellier Cédex 05, France
منابع مشابه
A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.
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 predict...
متن کاملElucidating 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 ...
متن کاملWater dimers in the atmosphere III: equilibrium constant from a flexible potential.
We present new results for the water dimer equilibrium constant K(p)(T) in the range 190-390 K, using a flexible potential energy surface fitted to spectroscopical data. The increased numerical complexity due to explicit consideration of the monomer vibrations is handled via an adiabatic (6 + 6)d decoupling between intra- and intermolecular modes. The convergence of the canonical partition func...
متن کاملApplication of Seed Equilibrium Moisture Curves in Agro Physics
The water relations play a fundamental role in seed comprehension of biology. In order to describe the process of drying and the effect on water activity, which controls biological change in storage, a sound knowledge of the relationship between equilibrium moisture content (EMC) and water activity/equilibrium relative humidity (ERH) is essential. The relationship between the total moisture con...
متن کاملApplication of Seed Equilibrium Moisture Curves in Agro Physics
The water relations play a fundamental role in seed comprehension of biology. In order to describe the process of drying and the effect on water activity, which controls biological change in storage, a sound knowledge of the relationship between equilibrium moisture content (EMC) and water activity/equilibrium relative humidity (ERH) is essential. The relationship between the total moisture con...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2001