Quantum Mechanical Calculation of Molecular Radii. I. Hydrides of Elements of Periodic Groups IV through VII
dc.contributor.author | Kammeyer, Carl W. | en_US |
dc.contributor.author | Whitman, Donald R. | en_US |
dc.date.accessioned | 2010-05-06T22:12:15Z | |
dc.date.available | 2010-05-06T22:12:15Z | |
dc.date.issued | 1972-05-01 | en_US |
dc.identifier.citation | Kammeyer, Carl W.; Whitman, Donald R. (1972). "Quantum Mechanical Calculation of Molecular Radii. I. Hydrides of Elements of Periodic Groups IV through VII." The Journal of Chemical Physics 56(9): 4419-4421. <http://hdl.handle.net/2027.42/70465> | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/70465 | |
dc.description.abstract | The fraction of the total electron density within a sphere having the empirical van der Waals radius is calculated for the atoms of eight elements, using Hartree‐Fock atomic wavefunctions. The sphere is found to contain 97%–99% of the electron density, indicating that such calculations correlate well with atomic sizes. The procedure is extended to eight hydride molecules of the type AHn, with molecular size determined by the radius of the 98% contour as computed from published one‐center SCF molecular wave‐functions. The predicted molecular radii agree well with experimental values and support the usefulness of this method for describing effective molecular size. | en_US |
dc.format.extent | 3102 bytes | |
dc.format.extent | 222136 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 | Quantum Mechanical Calculation of Molecular Radii. I. Hydrides of Elements of Periodic Groups IV through VII | 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, The University of Michigan‐Flint, Flint, Michigan 48503 | en_US |
dc.contributor.affiliationother | Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/70465/2/JCPSA6-56-9-4419-1.pdf | |
dc.identifier.doi | 10.1063/1.1677883 | en_US |
dc.identifier.source | The Journal of Chemical Physics | en_US |
dc.identifier.citedreference | L. Pauling, The Nature of the Chemical Bond (Cornell U.P., Ithaca, N.Y., 1960), 3rd ed., p. 260. | en_US |
dc.identifier.citedreference | (a) R. F. W. Bader, W. H. Henneker, and P. E. Cade, J. Chem. Phys. 46, 3341 (1967); (b) R. F. W. Bader, I. Keaveny, and P. E. Cade, 47, 3381 (1967); (c) R. F. W. Bader and A. D. Bandrauk, 49, 1653 (1968); (d) P. E. Cade, R. F. W. Bader, W. H. Henneker, and I. Keaveny, 50, 5313 (1969); and (e) P. E. Cade, R. F. W. Bader, and J. Pelletier, 54, 3517 (1971). | en_US |
dc.identifier.citedreference | E. Clementi, IBM J. Res. Develop. 9, 2 (1965). | en_US |
dc.identifier.citedreference | R. Rich, Periodic Correlations (Benjamin, New York, 1965), p. 36. | en_US |
dc.identifier.citedreference | L. Pauling, Ref. 1, p. 258. | en_US |
dc.identifier.citedreference | Reference 1, pp. 513–514. | en_US |
dc.identifier.citedreference | R. Moccia, J. Chem. Phys. 40, 2164, 2176, 2186 (1964). | en_US |
dc.identifier.citedreference | L. Pauling, Ref. 1, p. 261. | en_US |
dc.identifier.citedreference | For CH4,CH4, NH3,NH3, PH3,PH3, and H2S,H2S, the crystal radii are calculated from the length of the edge of the unit cell, assumed to be facecentered cubic. For H2OH2O and HF, the radii are taken to be one‐half of the O‐O and F‐F distances. Values for SiH4SiH4 and HCl were not available. Data, except for H2O,H2O, were taken from R. W. G. Wyckoff, Crystal Structures (Interscience, New York, 1966), 2nd ed., Vols. 1–5. The O‐O distance in ice is from Pauling, Ref. 1, p. 465. | en_US |
dc.owningcollname | Physics, Department of |
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