Systematic First-Principles Calculations of Charge Transfer Transitions of Transition Metal Ions (Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+) in α-Al2O3 with Structural Optimization
Shota Takemura1, Mega Novita2, Kazuyoshi Ogasawara1
1- Department of Chemistry, Kwansei Gakuin University
2- Faculty of Engineering and Informatics, Universitas PGRI Semarang
Abstract
Keywords: Charge transfer transition, Multiplet, Structural optimization
Topic: DV-Xa Method
Link: https://ifory.id/abstract/7EWU2qdL3pDm
Conference: THE 7th INTERNATIONAL CONFERENCE ON DV-X? METHOD (ICDM 2019)
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