A Diffusion Monte Carlo Study of the O−H Bond Dissociation of Phenol

• DOI: 10.1021/jp103010g
• Publication Date: 2010-07-22T12:21:12Z
• Authors: Jinhua Wang; Dominik Domin; Brian Austin; Dmitry Yu Zubarev; Jarrod McClean; Michael Frenklach; Tian Cui; William A. Lester
• Keywords: Kinetic Monte Carlo

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 BDE 87.0 ± 0.3 kcal/mol when restricted Hartree−Fock orbitals are used and a 87.5 with B3LYP Kohn−Sham orbitals. These results in good agreement the extrapolated B3P86 Costa Cabral Canuto (88.3 kcal/mol), recommended experimental value Borges dos Santos Martinho Simões (88.7 0.5 G3 (88.2 CBS-APNO CBS-QB3 (87.1 kcal/mol) Mulder.