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|Title||Ab Initio studies of the excited state polarizabilities of Ozone and Thiozone|
We report an Ab Initio CIS (D) study of the electric dipole polarizability and first hyperpolarizability for the ground and five lowest electronic excited singlet states of ozone and thiozone. Optimized molecular geometries and the electric dipole moment are also given for each state. Ground state properties were also calculated using the B3LYP model. We give results for the less stable D3h ring structures. Energy gaps between the C2v and D3h structures were also estimated by the HF, CISD, G3, B3LYP and G3B3 models. The D3h structure is less polarizable than the C2v ground state for both species. Our results reveal substantial differences between the electronic properties from excited state to excited state.
|Published in||International Journal of Applied Chemistry|
|Series||Volume: 1, Number: 1|
|Item link||Item Link|
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|Abu-Awwad, Fakhr M._16.pdf||83.54Kb|