Benchmark Thermochemistry of the Hydroperoxyl Radical

  • Flowers B
  • Szalay P
  • Stanton J
 et al. 
  • 15

    Readers

    Mendeley users who have this article in their library.
  • 39

    Citations

    Citations of this article.

Abstract

A theoretical estimation of the enthalpy of formation for the hydroperoxyl radical is presented. These results are based on CCSD(T)/aug-cc-pCV5Z calculations extrapolated to the basis-set limit with additional corrections. Anharmonic vibrational zero-point energies, scalar relativistic, spin-orbit coupling, and diagonal Born-Oppenheimer corrections are further used to correct the extrapolated term energies, as well as various empirical corrections that account for correlation effects not treated at the CCSD(T) level. We estimate that Delta(f)H(0)degrees = 3.66 +/- 0.10 kcal mol(-1) (Delta(f)H(298)degrees = 2.96 +/- 0.10 kcal mol(-1)) using several reaction schemes. Significantly, it appears to be necessary to include effects of connected pentuple excitations in order to achieve an uncertainty of ca. 0.1 kcal mol(-1).

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • Attila CsaszarEotvos Lorand Tudomanyegyetem

    Follow
  • Bradley A. Flowers

  • Péter G. Szalay

  • John F. Stanton

  • Mihály Kállay

  • Jürgen Gauss

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free