Modern Analysis of d-electron Count Impact on Crystal Field Splittings
Presenter(s)
Hanna Sunsdahl
Abstract
We have applied modern, high-level computational methods to reexamine crystal field theory with a specific focus on partially filled d electron manifolds (d1–d9). Using coupled cluster approaches with an all electron basis set, we modeled a range of coordination geometries to directly probe how d electron count influences crystal field splittings. These calculations reveal systematic, and in some cases unexpected, changes in both the absolute energies and relative rankings of d orbitals as electron occupancy increases. Beyond simple magnitude shifts, electron count is shown to alter orbital preferences and splitting patterns in ways not captured by conventional crystal field models. Together, these results provide a clearer, quantitatively grounded picture of how electron configuration governs orbital energetics across different crystal field environments.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Joseph West
Location
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Start Date
4-23-2026 10:00 AM
End Date
4-23-2026 11:00 AM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
1b=10am-11am
Poster Number
76
Modern Analysis of d-electron Count Impact on Crystal Field Splittings
Kryzsko Great River Ballroom, Winona, Minnesota; United States
We have applied modern, high-level computational methods to reexamine crystal field theory with a specific focus on partially filled d electron manifolds (d1–d9). Using coupled cluster approaches with an all electron basis set, we modeled a range of coordination geometries to directly probe how d electron count influences crystal field splittings. These calculations reveal systematic, and in some cases unexpected, changes in both the absolute energies and relative rankings of d orbitals as electron occupancy increases. Beyond simple magnitude shifts, electron count is shown to alter orbital preferences and splitting patterns in ways not captured by conventional crystal field models. Together, these results provide a clearer, quantitatively grounded picture of how electron configuration governs orbital energetics across different crystal field environments.
Comments
Sunsdahl, Hanna