Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds

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This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.

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6 p.

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Cundari, Thomas R., 1964- & Raby, Philip D. August 7, 1997.

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This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.

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6 p.

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Reprinted with permission from the Journal of Physical Chemistry A. Copyright 1997 American Chemical Society.

Abstract: The reliability of effective core potentials (ECPs) for estimating vibrational frequencies of transition metal (TM) complexes is assessed in relation to all-electron methods for main group compounds. Complexes with a multiple bond between a transition metal and chalcogen (O,S, or Se), chalcogenides, are investigated using the Stevens ECP/valence basis set scheme. Statistical treatment of the data indicates that ECPs, in addition to reliably modeling electronic structure, can be successful in estimating vibrational frequencies for TM complexes. As expected, theoretical prediction of vibrational data is not as accurate as the prediction of metric data for chalcogenides. However, agreement with experiment is still very good at the Hartree-Fock level of theory and is in even better accord upon the use of simple correlations to model well-known computational deficiencies (e.g., the neglect of anharmonic effects). Analysis of the data show interesting differences in predictive ability for first row transition metals versus second- and third-row analogues and oxo complexes versus their congeners with heavier chalcogens.

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  • Journal of Chemical Theory and Computation, 1997, Washington DC: American Chemical Society, pp. 5783-5788

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 101
  • Issue: 32
  • Page Start: 5783
  • Page End: 5788
  • Peer Reviewed: Yes

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  • August 7, 1997

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  • Oct. 9, 2012, 10:02 a.m.

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  • April 1, 2014, 12:57 p.m.

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Cundari, Thomas R., 1964- & Raby, Philip D. Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds, article, August 7, 1997; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc107803/: accessed December 16, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.