Relativistically parameterized extended Huckel calculations. 10. Lanthanide trihalides
dc.contributor.author | Lohr, Lawrence L. Jr. | en_US |
dc.contributor.author | Jia, Y. Q. | en_US |
dc.date.accessioned | 2006-04-07T19:26:43Z | |
dc.date.available | 2006-04-07T19:26:43Z | |
dc.date.issued | 1986-09-01 | en_US |
dc.identifier.citation | Lohr, Lawrence L., Jia, Y. Q. (1986/09/01)."Relativistically parameterized extended Huckel calculations. 10. Lanthanide trihalides." Inorganica Chimica Acta 119(1): 99-105. <http://hdl.handle.net/2027.42/26052> | en_US |
dc.identifier.uri | http://www.sciencedirect.com/science/article/B6TG5-42XBB7J-72/2/eb9f9da510f51a2e8928fdd316b9856a | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/26052 | |
dc.description.abstract | The REX relativistically parameterized extended Huckel method is used to study the electronic structure of lanthanide trihalide molecules. All valence orbitals are described in terms of double-zeta Slater functions, with the atomic orbital parameters being determined by a least-squares fitting to published relativistic (Dirac- Fock) radial densities. Comparisons of orbital energies to experimental values are made and various trends are discussed. Ab initio all-electron calculations at the self-consistent field level and as a function of molecular geometry are reported for LaH3, LaF3, and LaCl3. While LaH3 and LaF3 are calculated to be pyramidal, LaCl3 is calculated to be planar. | en_US |
dc.format.extent | 654123 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | Elsevier | en_US |
dc.title | Relativistically parameterized extended Huckel calculations. 10. Lanthanide trihalides | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Mich. 48109, U.S.A. | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Mich. 48109, U.S.A. | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/26052/1/0000126.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1016/S0020-1693(00)81339-0 | en_US |
dc.identifier.source | Inorganica Chimica Acta | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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