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dc.creatorRosenberg, Bruce J.en_US
dc.creatorErmler, W. C.en_US
dc.creatorShavitt, Isaiahen_US
dc.date.accessioned2006-06-15T17:07:56Z
dc.date.available2006-06-15T17:07:56Z
dc.date.issued1973en_US
dc.identifier1973-V-06en_US
dc.identifier.urihttp://hdl.handle.net/1811/16162
dc.descriptionAuthor Institution: Department of Chemistry, The Ohio State Universityen_US
dc.description.abstractAb initio SCF and CI calculations have been performed on the ground state of the water molecule near its experimental equilibrium geometry, using extensive CGTO and STO basis sets.The effect of variations in the type and size of the basis set (up to near the Hartree-Fock limit) on the SGF and CI energies have been examined. The CI calculations included all doubly-excited configurations (over 4000 configurations for the biggest basis containing 39 Slater functions) .The effect of adding selected higher-excitation configurations has been studied. A number of one-electron properties have been calculated for each wave functionen_US
dc.format.extent136496 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCONFIGURATION INTERACTION CALCULATIONS FOR THE WATER MOLECULEen_US
dc.typearticleen_US


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