A diffusion Monte Carlo study of the O-H bond dissociation of phenol

Jinhua Wang; Dominik Domin; Brian Austin; Dmitry Yu Zubarev; Jarrod McClean; Michael Frenklach; Tian Cui; William A Lester Jr

doi:10.1021/jp103010g

A diffusion Monte Carlo study of the O-H bond dissociation of phenol

J Phys Chem A. 2010 Sep 16;114(36):9832-5. doi: 10.1021/jp103010g.

Authors

Jinhua Wang¹, Dominik Domin, Brian Austin, Dmitry Yu Zubarev, Jarrod McClean, Michael Frenklach, Tian Cui, William A Lester Jr

Affiliation

¹ Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1460, USA.

PMID: 20825240
DOI: 10.1021/jp103010g

Abstract

The homolytic O-H bond dissociation energy (BDE) of phenol was determined from diffusion Monte Carlo (DMC) calculations using single determinant trial wave functions. DMC gives an O-H BDE of 87.0 +/- 0.3 kcal/mol when restricted Hartree-Fock orbitals are used and a BDE of 87.5 +/- 0.3 kcal/mol with restricted B3LYP Kohn-Sham orbitals. These results are in good agreement with the extrapolated B3P86 results of Costa Cabral and Canuto (88.3 kcal/mol), the recommended experimental value of Borges dos Santos and Martinho Simões (88.7 +/- 0.5 kcal/mol), and the G3 (88.2 kcal/mol), CBS-APNO (88.2 kcal/mol), CBS-QB3 (87.1 kcal/mol) results of Mulder.