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

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Apr 24th, 9:00 AM Apr 24th, 10:00 AM

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.