Vanadium oxide compounds with quantum Monte Carlo.
Calculations with the diffusion quantum Monte Carlo method are presented for vanadium oxide molecules VO0/+0(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.
Bande
Annika
A
Institut für Physikalische Chemie, RWTH Aachen University, Landoltweg 2, 52056 Aachen, Germany.
Lüchow
Arne
A
D008958:Models, Molecular; D009010:Monte Carlo Method; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D017968:Vanadium Compounds / Q000737:chemistry*
D010087:Oxides; D017968:Vanadium Compounds