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Theoretical Study of the Zero-Field Splitting Parameters for Triplet Excited States of Benzophenone

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45 pages

Title
  • Theoretical Study of the Zero-Field Splitting Parameters for Triplet Excited States of Benzophenone
Date modified
  • 11/06/2025
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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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Degree discipline
  • Chemistry
Degree grantor
  • University of Pittsburgh
Degree level
  • Masters
Degree name
  • Master of Science
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MLA citation style (9th ed.)

Tasnim, Sumaiya. Theoretical Study of the Zero-field Splitting Parameters for Triplet Excited States of Benzophenone. . 2024. d-scholarship.pitt.edu/concern/etds/ffd30f40-71a4-43a9-82fe-2d0f0fc3b26d.

APA citation style (7th ed.)

T. Sumaiya. (2024). Theoretical Study of the Zero-Field Splitting Parameters for Triplet Excited States of Benzophenone. https://d-scholarship.pitt.edu/concern/etds/ffd30f40-71a4-43a9-82fe-2d0f0fc3b26d

Chicago citation style (CMOS 17, author-date)

Tasnim, Sumaiya. Theoretical Study of the Zero-Field Splitting Parameters for Triplet Excited States of Benzophenone. 2024. https://d-scholarship.pitt.edu/concern/etds/ffd30f40-71a4-43a9-82fe-2d0f0fc3b26d.

Note: These citations are programmatically generated and may be incomplete.

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