Tasnim, Sumaiya
(2024)
Theoretical Study of the Zero-Field Splitting Parameters for Triplet Excited States of Benzophenone.
Master's Thesis, University of Pittsburgh.
(Unpublished)
Abstract
This document consists of a detailed theoretical study of the first two singlet and first two triplet excited states of Benzophenone. The minimum-energy geometries were optimized and normal modes of vibrations were computed at the TDDFT/CAM-B3LYP/TZVP level of theory. We have made an attempt here to study the contribution of the Spin Hamiltonian to the total electronic energy which includes the Spin-Orbit Coupling (SOC) and Spin-Spin Coupling (SSC). In relation to this we have also explored calculating the Zero Field Splitting
(ZFS) parameters, D and E, using two different methodologies. Firstly, we have used Time-Dependent Density Functional Theory (TDDFT) to compute the excited state energies and also the ZFS parameters which are known to play an important role in characterizing the excited state of the molecule. Secondly, a detailed Complete Active Space Self-Consistent Field (CASSCF) study was conducted to obtain information about the active space and the excited state transitions. It has also been further expanded to evaluate the ZFS parameters.
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Details
| Item Type: |
University of Pittsburgh ETD
|
| Status: |
Unpublished |
| Creators/Authors: |
|
| ETD Committee: |
|
| Date: |
27 August 2024 |
| Date Type: |
Publication |
| Defense Date: |
24 April 2024 |
| Approval Date: |
27 August 2024 |
| Submission Date: |
3 June 2024 |
| Access Restriction: |
No restriction; Release the ETD for access worldwide immediately. |
| Number of Pages: |
45 |
| Institution: |
University of Pittsburgh |
| Schools and Programs: |
Dietrich School of Arts and Sciences > Chemistry |
| Degree: |
MS - Master of Science |
| Thesis Type: |
Master's Thesis |
| Refereed: |
Yes |
| Uncontrolled Keywords: |
TDDFT, CASSCF, ZFS, Benzophenone |
| Date Deposited: |
27 Aug 2024 14:40 |
| Last Modified: |
27 Aug 2024 14:40 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/46463 |
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