Low-lying electronic excited states and fundamental infrared intensities for ozone: the QTAIM/CCFDF model

Abstract

The Charge - Charge Flux - Dipole Flux (CCFDF) model using QTAIM parameters at the SAC-CI/cc-pVTZ calculation level was used to estimate fundamental vibrational intensities for ground and 15 low-lying electronic excited states for Ozone. QTAIM/CCFDF charge and charge flux terms were the most important contributions to both Q1 and Q2 modes. Q3 mode accounted for dipole flux term. Electronic Localization Functions (ELFs) were also employed to interpret some electronic transitions from ground state. Atomic polar tensor elements after geometry reorientation show that charge flux represents the most important contribution to the infrared intensities. These results indicate that QTAIM/CCFDF approach can be employed to interpret infrared intensities not only for ground, but also for electronic excited states.