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

研究成果: Contribution to journalConference article査読

抄録

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.

本文言語英語
論文番号012061
ジャーナルIOP Conference Series: Materials Science and Engineering
773
1
DOI
出版ステータス出版済み - 3 4 2020
イベント2nd International Conference on Materials Research and Innovation, ICMARI 2019 - Bangkok, タイ
継続期間: 12 16 201912 18 2019

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)

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