without changing your settings we'll assume you are happy to receive all RSC cookies.
You can change your cookie settings by navigating to our Privacy and Cookies page and following the instructions. These instructions
are also obtainable from the privacy link at the bottom of any RSC page.
Calculations with the diffusion quantum Monte Carlo method are presented for vanadium oxide molecules VO0/+n with n = 1–4 and for V2O5. Atomization and ionization energies are calculated as well as oxygen abstraction energies. The fixed-node approximation is compared for guide functions with orbitals from B3LYP and BP86 calculations and higher accuracy was obtained with the latter orbitals. Additionally, all-electron and pseudopotential calculations are compared for the oxygen atom. The overall accuracy is found to be comparable to CCSD(T) calculations where experimental data is available.
Fetching data from CrossRef. This may take some time to load.
Physical Chemistry Chemical Physics
- Information Point