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Centrifugal distortions in molecules: An ab initio approach with application to ozone

dc.contributor.authorLohr, Lawrence L. Jr.en_US
dc.contributor.authorHelman, A. J.en_US
dc.date.accessioned2006-04-28T16:49:40Z
dc.date.available2006-04-28T16:49:40Z
dc.date.issued1987-06en_US
dc.identifier.citationLohr, Lawrence L.; Helman, A. J. (1987)."Centrifugal distortions in molecules: An ab initio approach with application to ozone." Journal of Computational Chemistry 8(4): 307-312. <http://hdl.handle.net/2027.42/38275>en_US
dc.identifier.issn0192-8651en_US
dc.identifier.issn1096-987Xen_US
dc.identifier.urihttps://hdl.handle.net/2027.42/38275
dc.description.abstractOur procedure for employing analytical gradients of ab initio potential energy hypersurfaces in the description of centrifugally distorted molecules is applied for the first time to an asymmetric top, namely ozone. Both single determinantal ( HF /6-31G*) and analytically fitted multiconfigurational self-consistent field surfaces were utilized. The focus of the HF /6-31G* study is upon the centrifugal distortion pathway. Quartic centrifugal spectroscopic coefficients are obtained in both cases and are in reasonable agreement with experiment.en_US
dc.format.extent429853 bytes
dc.format.extent3118 bytes
dc.format.mimetypeapplication/pdf
dc.format.mimetypetext/plain
dc.language.isoen_US
dc.publisherJohn Wiley & Sons, Inc.en_US
dc.subject.otherComputational Chemistry and Molecular Modelingen_US
dc.subject.otherBiochemistryen_US
dc.titleCentrifugal distortions in molecules: An ab initio approach with application to ozoneen_US
dc.typeArticleen_US
dc.rights.robotsIndexNoFollowen_US
dc.subject.hlbsecondlevelChemical Engineeringen_US
dc.subject.hlbsecondlevelChemistryen_US
dc.subject.hlbsecondlevelMaterials Science and Engineeringen_US
dc.subject.hlbtoplevelEngineeringen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109en_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/38275/1/540080406_ftp.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1002/jcc.540080406en_US
dc.identifier.sourceJournal of Computational Chemistryen_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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