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No Access Submitted: 21 March 1995 Accepted: 12 December 1995 Published Online: 31 August 1998

  • Evaluating the accuracy of density functional methods for ClOO

J. Chem. Phys. 104, 5345 (1996); https://doi.org/10.1063/1.471263
Vernon R. Morris
  • Department of Chemistry and the Center for the Study of Terrestrial and Extraterrestrial Atmospheres, Howard University, Washington, D.C. 20059
    • Subhash C. Bhatia
  • Department of Chemistry, Spelman College, Atlanta, Georgia 30310
    • T. S. Dibble and J. S. Francisco
  • Department of Chemistry and Department of Earth and Atmospheric Sciences, Purdue University, West Lafayette, Indiana 47907
    • more...View Contributors
    • Vernon R. Morris
    • Subhash C. Bhatia
    • T. S. Dibble
    • J. S. Francisco
    ABSTRACT
    We present results of density functional calculations on ClOO using the local density approximation (LDA) and the Becke–Lee–Yang–Parr functional (BLYP). The accuracy of computed geometries and vibrational frequencies appears comparable to that achieved with very high quality single‐determinant methods [QCISD(T)].

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    1. © 1996 American Institute of Physics.

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