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Relativistically parametrized extended-HÜckel calculations. II. Orbital energies of group-IV tetrahalides and tetramethyls
dc.contributor.authorLohr, Lawrence L. Jr.en_US
dc.contributor.authorHotokka, M.en_US
dc.contributor.authorPyykkö, P.en_US
dc.date.accessioned2006-04-28T16:33:56Z
dc.date.available2006-04-28T16:33:56Z
dc.date.issued1980-08en_US
dc.identifier.citationLohr, L. L.; Hotokka, M.; PyykkÖ, P. (1980)."Relativistically parametrized extended-HÜckel calculations. II. Orbital energies of group-IV tetrahalides and tetramethyls." International Journal of Quantum Chemistry 18(2): 347-355. <http://hdl.handle.net/2027.42/37975>en_US
dc.identifier.issn0020-7608en_US
dc.identifier.issn1097-461Xen_US
dc.identifier.urihttps://hdl.handle.net/2027.42/37975
dc.description.abstractRelativistically parametrized extended-HÜckel ( REX ) calculations are reported for MX 4 (M = Ti, Zr, Hf, C, Si, Ge, Sn, Pb; X = Cl, Br, I) and for M(CH 3 ) 4 (M = Ti, C, Si, Ge, Sn, Pb). Satisfactory agreement is obtained with experiment and with earlier assignments both for the energy levels and for their relativistic splittings. This encourages the use of REX for assigning PES spectra. Double-Ζ radial functions ( REX and EHT ) are given for Cl, Br, and I.en_US
dc.format.extent354689 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.otherAtomic, Molecular and Optical Physicsen_US
dc.titleRelativistically parametrized extended-HÜckel calculations. II. Orbital energies of group-IV tetrahalides and tetramethylsen_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 48109, U.S.A.en_US
dc.contributor.affiliationotherDepartment of Physical Chemistry, Åbo Akademi, SF-20500 Åbo (Turku), Finlanden_US
dc.contributor.affiliationotherDepartment of Physical Chemistry, Åbo Akademi, SF-20500 Åbo (Turku), Finlanden_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/37975/1/560180203_ftp.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1002/qua.560180203en_US
dc.identifier.sourceInternational Journal of Quantum Chemistryen_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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