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Centrifugal Distortions in Linear Triatomic Molecules: Application of an ab Initio Approach to HCP
dc.contributor.authorLohr L. L. ,en_US
dc.date.accessioned2006-04-10T15:29:06Z
dc.date.available2006-04-10T15:29:06Z
dc.date.issued1993-12en_US
dc.identifier.citationLohr L. L., (1993/12)."Centrifugal Distortions in Linear Triatomic Molecules: Application of an ab Initio Approach to HCP." Journal of Molecular Spectroscopy 162(2): 300-306. <http://hdl.handle.net/2027.42/30413>en_US
dc.identifier.urihttp://www.sciencedirect.com/science/article/B6WK8-45P632T-3/2/fa5b4ce6b05cefa139f70dc7e66425e4en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/30413
dc.description.abstractOur previously outlined method (J. Mol. Struct. THEOCHEM99, 265-270, 1989) for employing analytic quantum chemical gradients to calculate the geometries, energies, and quartic spectroscopic constants for centrifugally distorted molecules is extended to describe noncentrosymmetric linear triatomic molecules. Results obtained at the HF/6-31G** and CISD/6-31G** levels are presented for the molecule H12CP and its isotopic variants D12CP, H13CP, and D13CP.en_US
dc.format.extent363167 bytes
dc.format.extent3118 bytes
dc.format.mimetypeapplication/pdf
dc.format.mimetypetext/plain
dc.language.isoen_US
dc.publisherElsevieren_US
dc.titleCentrifugal Distortions in Linear Triatomic Molecules: Application of an ab Initio Approach to HCPen_US
dc.typeArticleen_US
dc.rights.robotsIndexNoFollowen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbsecondlevelChemistryen_US
dc.subject.hlbsecondlevelBiological Chemistryen_US
dc.subject.hlbtoplevelScienceen_US
dc.subject.hlbtoplevelHealth Sciencesen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumDept. of Chemistry, University of Michigan, Ann Arbor, MI 48109, USAen_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/30413/1/0000033.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1006/jmsp.1993.1285en_US
dc.identifier.sourceJournal of Molecular Spectroscopyen_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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