|Author||Buryak, Ilya ♦ Vigasin, Andrey A.|
|Source||United States Department of Energy Office of Scientific and Technical Information|
|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.|
|Learning Resource Type||Article|
|Publisher Place||United States|
|Journal||Journal of Chemical Physics|
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