AB INITIO CALCULATIONS ON THE BENZENE-WATER DIMER

dc.creator	Suzuki, S.	en_US
dc.creator	Blake, Geoffrey A.	en_US
dc.date.accessioned	2007-11-20T17:16:26Z
dc.date.available	2007-11-20T17:16:26Z
dc.date.issued	1995	en_US
dc.identifier	1995-FC-12	en_US
dc.identifier.uri	http://hdl.handle.net/1811/29926
dc.description	Author Institution: California institute of Technology, Mail Stop 127-72, Pasadena, CA 91125; California institute of Technology, Mail Stop 127-72, Pasadena, CA 91125	en_US
dc.description.abstract	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.	en_US
dc.format.extent	35643 bytes
dc.format.mimetype	image/jpeg
dc.language.iso	English	en_US
dc.publisher	Ohio State University	en_US
dc.title	AB INITIO CALCULATIONS ON THE BENZENE-WATER DIMER	en_US
dc.type	article	en_US