The applicability of density functional theory (DFT) and wave function theory combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of transition metal aqua complexes was examined using [Cr(H2O)6]3+ in aqueous solution as an example. DFTs with hybrid functionals, multiconfigurational self-consistent field followed by perturbation theory, and coupled-cluster singles and doubles (CCSD) followed by the equation of motion CCSD, gave reasonable d-d transition energies.
|Journal||IOP Conference Series: Materials Science and Engineering|
|Publication status||Published - Mar 4 2020|
|Event||2nd International Conference on Materials Research and Innovation, ICMARI 2019 - Bangkok, Thailand|
Duration: Dec 16 2019 → Dec 18 2019
All Science Journal Classification (ASJC) codes
- Materials Science(all)