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Author Buryak, Ilya ♦ Vigasin, Andrey A.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ BOUND STATE ♦ COMPARATIVE EVALUATIONS ♦ DIMERS ♦ EQUILIBRIUM ♦ POTENTIAL ENERGY ♦ RELIABILITY ♦ SURFACES ♦ WATER
Abstract The present paper aims at deriving classical expressions which permit calculation of the equilibrium constant for weakly interacting molecular pairs using a complete multidimensional potential energy surface. The latter is often available nowadays as a result of the more and more sophisticated and accurate ab initio calculations. The water dimer formation is considered as an example. It is shown that even in case of a rather strongly bound dimer the suggested expression permits obtaining quite reliable estimate for the equilibrium constant. The reliability of our obtained water dimer equilibrium constant is briefly discussed by comparison with the available data based on experimental observations, quantum calculations, and the use of RRHO approximation, provided the latter is restricted to formation of true bound states only.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-12-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 23


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