A modern evaluation of crystal field theory
Presenter(s)
Leighton Stouffer
Abstract
We have performed a modernized analysis of d-orbital splitting patterns and relative energies by modeling the Zn2+ ion in a variety of crystal fields at the wb97x/def2-TZVP level of theory in Orca. This study aims to provide a comprehensive understanding of the electronic structure and behavior of Zn2+ in different crystal environments. By employing advanced computational methods, we have been able to accurately predict the energy levels and splitting patterns of the d-orbitals. Our work appears to uncover findings that contradict established conventions of crystal field theory, which could have major implications across all of inorganic chemistry.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Joseph K. West
Start Date
4-24-2025 9:00 AM
End Date
4-24-2025 10:00 AM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
1a=9am-10am
Poster Number
63
A modern evaluation of crystal field theory
We have performed a modernized analysis of d-orbital splitting patterns and relative energies by modeling the Zn2+ ion in a variety of crystal fields at the wb97x/def2-TZVP level of theory in Orca. This study aims to provide a comprehensive understanding of the electronic structure and behavior of Zn2+ in different crystal environments. By employing advanced computational methods, we have been able to accurately predict the energy levels and splitting patterns of the d-orbitals. Our work appears to uncover findings that contradict established conventions of crystal field theory, which could have major implications across all of inorganic chemistry.
Comments
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