AB INITIO CALCULATIONS ON THE BENZENE-WATER DIMER
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Publisher:Ohio State University
An ab initio intermolecular potential energy surface for the benzene-water dimer was obtained using the Gaussian 92 suite of programs. Supramolecular approaches using both monomer centered and mid-bond functions were utilized, with detailed counterpoise calculations performed at all cluster geometries sampled to estimate basis set superposition error. Diffusion Monte Carlo methods were then used to characterize the rovibrational ground state. The results of these theoretical studies will be compared with experimental spectra obtained in this laboratory and others.
Author Institution: California institute of Technology, Mail Stop 127-72, Pasadena, CA 91125; California institute of Technology, Mail Stop 127-72, Pasadena, CA 91125
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