Browsing by Author "6d59a8c2-9a4f-44da-a955-d7addf064937"
Now showing items 1-3 of 3
-
Ab Initio studies of the excited state polarizabilities of Ozone and Thiozone
(2005)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 ... -
Density functional and CIS (D) studies on the ground and excited electronic state properties of nitrogen dioxide
(IOS Press, 2006)We report Ab Initio and DFT calculations for the ground and the lowest five electronic excited states of nitrogen dioxide. Molecular geometries, together with the electric dipole moment, molecular dipole polarizability and ... -
Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules
(Versita, 2006)We report Density Functional Theory (DFT) studies of the dipole polarizabilities of benzene, furan and thiophene together with a number of substituted and related systems. All geometries were optimized (and characterized) ...