Crystal‐field model study of the xenon hexafluoride molecule. III. Electronic transitions and band shapes
dc.contributor.author | Wang, Sylvester Y. | en_US |
dc.contributor.author | Lohr, Lawrence L. Jr. | en_US |
dc.date.accessioned | 2010-05-06T21:55:31Z | |
dc.date.available | 2010-05-06T21:55:31Z | |
dc.date.issued | 1974-11-15 | en_US |
dc.identifier.citation | Wang, Sylvester Y.; Lohr, Lawrence L. (1974). "Crystal‐field model study of the xenon hexafluoride molecule. III. Electronic transitions and band shapes." The Journal of Chemical Physics 61(10): 4110-4118. <http://hdl.handle.net/2027.42/70287> | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/70287 | |
dc.description.abstract | The application of a two‐electron crystal‐field model to the electronic structure of xenon hexafluoride is extended to include the calculation of oscillator strengths for absorption transitions to the largely spin singlet and the largely spin triplet excited states. Band shapes are calculated in terms of their spectral moments by obtaining vibrational energies and wavefunctions for the mixed quadratic‐quartic potential energy functions calculated from the crystal‐field model. The key experimental features of the absorption spectrum of the vapor are reproduced, namely the pronounced red shift and the increased bandwidth with rising temperature. The over‐all similarity of the vapor spectrum to that of the isovalent hexahalotellurate (IV) complexes in solids in noted. It is concluded that the experimental data of Claassen, Goodman, and Kim are compatible with the pseudo‐Jahn‐Teller model of Gillespie as developed by Bartell and Gavin and by Wang and Lohr, and that the data do not require the use of the electronic isomers model of Goodman, although the latter model is not excluded. | en_US |
dc.format.extent | 3102 bytes | |
dc.format.extent | 747250 bytes | |
dc.format.mimetype | text/plain | |
dc.format.mimetype | application/pdf | |
dc.publisher | The American Institute of Physics | en_US |
dc.rights | © The American Institute of Physics | en_US |
dc.title | Crystal‐field model study of the xenon hexafluoride molecule. III. Electronic transitions and band shapes | en_US |
dc.type | Article | en_US |
dc.subject.hlbsecondlevel | Physics | 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 48104 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/70287/2/JCPSA6-61-10-4110-1.pdf | |
dc.identifier.doi | 10.1063/1.1681707 | en_US |
dc.identifier.source | The Journal of Chemical Physics | en_US |
dc.identifier.citedreference | S. Y. Wang and L. L. Lohr, Jr., J. Chem. Phys. 60, 3901 (1974). | en_US |
dc.identifier.citedreference | S. Y. Wang and L. L. Lohr, Jr., J. Chem. Phys. 60, 3916 (1974). | en_US |
dc.identifier.citedreference | H. H. Claassen, G. L. Goodman, and H. Kim, J. Chem. Phys. 56, 5042 (1972). | en_US |
dc.identifier.citedreference | G. L. Goodman, J. Chem. Phys. 56, 5038 (1972). | en_US |
dc.identifier.citedreference | L. S. Bartell and R. M. Gavin, Jr., J. Chem. Phys. 48, 2466 (1968); also see R. M. Gavin, Jr. and L. S. Bartell, J. Chem. Phys. 48, 2460 (1968). | en_US |
dc.identifier.citedreference | R. J. Gillespie, in Nobel‐Gas Compounds, edited by H. H. Hyman (University of Chicago, Chicago, 1963), pp. 333–339. | en_US |
dc.identifier.citedreference | For example see J. W. Griffith, The Theory of Transition Metal Ions (Cambridge U.P., New York, 1961), pp. 41–57. | en_US |
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dc.identifier.citedreference | S. Bell, R. Davidson, and P. A. Warsop, J. Phys. B 3, 113 and 123 (1970). | en_US |
dc.identifier.citedreference | Some one‐dimensional examples are trimethylene oxide [see S. I. Chan, T. R. Borgers, J. W. Russell, H. L. Strauss, and W. D. Gwinn, J. Chem. Phys. 44, 1103 (1961)] and cyclobutanone [see J. R. Durig and R. C. Lord, J. Chem. Phys. 45, 61 (1966)]. | en_US |
dc.identifier.citedreference | E. Heilbronner, Hs. H. Günthard, and R. Gerdil, Helv. Chim. Acta 39, 1171 (1956). | en_US |
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dc.identifier.citedreference | R. L. Somorjai and D. F. Hornig, J. Chem. Phys. 36, 1980 (1962). | en_US |
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dc.identifier.citedreference | L. L. Lohr, Jr., J. Am. Chem. Soc. 92, 2210 (1970). | en_US |
dc.identifier.citedreference | See for example, R. von Mises, Mathematical Theory of Probability and Statistics (Academic, New York, 1964), pp. 112–154. | en_US |
dc.identifier.citedreference | For zero displacement along a C4υC4υ coordinate μ = 4mFmXeF2/MW = 52.45 amu;μ=4mFmXeF2∕MW=52.45amu; the value of 53 amu includes a correction for fluorine displacements of approximately 10 ° along a C4υC4υ coordinate. | en_US |
dc.identifier.citedreference | Some experimental values in cm−1cm−1 for ν4,ν4, the lower of the two t1ut1u frequencies, are 262 (MoF6),(MoF6), 265 (TcF6),(TcF6), 275 (RuF6),(RuF6), 283 (RhF6),(RhF6), 325 (TeF6),(TeF6), 258 (WF6),(WF6), and 257 (ReF6).(ReF6). See B. Weinstock and G. L. Goodman, Adv. Chem. Phys. 9, 169 (1965). | en_US |
dc.identifier.citedreference | L. L. Lohr, Jr. (unpublished results). | en_US |
dc.identifier.citedreference | L. L. Lohr, Jr. and W. N. Lipscomb, J. Am. Chem. Soc. 85, 240 (1963). | en_US |
dc.identifier.citedreference | L. L. Lohr, Jr., and W. N. Lipscomb, in Noble‐Gas Compounds, edited by H. H. Hyman (University of Chicago, Chicago, 1963), pp. 347–353. | en_US |
dc.identifier.citedreference | H. Basch, J. W. Moskowitz, C. Hollister, and D. Hankin, J. Chem. Phys. 55, 1922 (1971). | en_US |
dc.identifier.citedreference | C. R. Brundle, G. R. Jones, and H. Basch, J. Chem. Phys. 55, 1098 (1971); also see photoionization mass spectral data given by J. Berkowitz, W. A. Chupka, P. M. Guyon, J. H. Holloway, and R. Spohr, J. Phys. Chem. 75, 1461 (1971). | en_US |
dc.identifier.citedreference | E. W. Phillips, J. W. D. Connolly, and S. B. Trickey, Chem. Phys. Lett. 17, 203 (1972). | en_US |
dc.identifier.citedreference | T. X. Carroll, R. W. Shaw, Jr., T. D. Thomas, C. Kindle, and N. Bartlett, J. Am. Chem. Soc. 96, 1989 (1974). | en_US |
dc.owningcollname | Physics, Department of |
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