Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of a transition metal aqua complex

Research output: Contribution to journalConference article

Abstract

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.

Original languageEnglish
Article number012061
JournalIOP Conference Series: Materials Science and Engineering
Volume773
Issue number1
DOIs
Publication statusPublished - Mar 4 2020
Event2nd International Conference on Materials Research and Innovation, ICMARI 2019 - Bangkok, Thailand
Duration: Dec 16 2019Dec 18 2019

    Fingerprint

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)

Cite this