A pseudopotential SCF-MO study of Te 4 2+
dc.contributor.author | Rothman, Michael J. | en_US |
dc.contributor.author | Bartell, Lawrence S. | en_US |
dc.contributor.author | Ewig, Carl S. | en_US |
dc.contributor.author | Van Wazer, John R. | en_US |
dc.date.accessioned | 2006-04-28T16:49:30Z | |
dc.date.available | 2006-04-28T16:49:30Z | |
dc.date.issued | 1980 | en_US |
dc.identifier.citation | Rothman, Michael J.; Bartell, Lawrence S.; Ewig, Carl S.; Van Wazer, John R. (1980)."A pseudopotential SCF-MO study of Te 4 2+ ." Journal of Computational Chemistry 1(1): 64-68. <http://hdl.handle.net/2027.42/38272> | en_US |
dc.identifier.issn | 0192-8651 | en_US |
dc.identifier.issn | 1096-987X | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/38272 | |
dc.description.abstract | A recently developed ab initio pseudopotential molecular orbital approach was applied to the Te 4 2+ ion, a system outside the practical reach of conventional all-electron treatments. Computations were carried out with a minimal STO -4G basis set. Results account reasonably well for the observed optical absorption spectrum and suggest the origin of a hitherto unassigned weak band. Ground-state properties, which included the structure, force field, and vibrational frequencies, were also investigated. Treated as a free, gas-phase ion, tetratellurium (II) yielded a bond length 0.05 Å shorter than the experimental value for the ion in a crystal lattice. Placement of static, point-charge counterions in the Te 4 2+ coordination sphere increased the bond length to a value 0.005 Å longer than derived by experiment. Calculations on neutral, cyclic Te 4 provided a theoretical single-bond reference length 0.09 Å longer than that obtained for the ion in a counterion environment. Comparisons between observed and calculated frequencies suggest an assignment of the vibrational spectrum different from the provisional assignment in the literature. | en_US |
dc.format.extent | 473228 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | John Wiley & Sons, Inc. | en_US |
dc.subject.other | Computational Chemistry and Molecular Modeling | en_US |
dc.subject.other | Biochemistry | en_US |
dc.title | A pseudopotential SCF-MO study of Te 4 2+ | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationother | Department of Chemistry, Vanderbilt University, Nashville, Tennessee 37235 | en_US |
dc.contributor.affiliationother | Department of Chemistry, Vanderbilt University, Nashville, Tennessee 37235 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/38272/1/540010108_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/jcc.540010108 | en_US |
dc.identifier.source | Journal of Computational Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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