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Water dimer equilibrium constant calculation: A quantum formulation including metastable states
Journal article   Open access   Peer reviewed

Water dimer equilibrium constant calculation: A quantum formulation including metastable states

Claude Leforestier
The Journal of Chemical Physics, Vol.140
19/02/2014

Abstract

We present a full quantum evaluation of the water second virial coefficient B(T) based on the Takahashi-Imada second order approximation. As the associated trace Tr[e−βHAB − e−βHoAB] is performedin the coordinate representation, it does also include contribution from the whole continuum,i.e., resonances and collision pairs of monomers.
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