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.
Institut für Physikalische Chemie, RWTH Aachen University, Landoltweg 2, 52056 Aachen, Germany.
Annika
A
Bande
Arne
A
Lüchow
D008958:Models, Molecular; D009010:Monte Carlo Method; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D017968:Vanadium Compounds / Q000737:chemistry*
D010087:Oxides; D017968:Vanadium Compounds