Franck-Condon factors and vibronic patterns of singlet-triplet transitions of 16O3 molecule falling near the dissociation threshold and above

The Franck-Condon factors were calculated for vertical electronic transitions between the ground singlet (X(1)A(1)) and (3)A(2) , B-3(2) , and B-3(1) excited triplet states associated with the Wulf band of the ozone molecule (O-3). The XMCQDPT2 ab initio method including the static and dynamic electronic correlations was used with the aug-cc-pVQZ basis set. Along with the cold bands, a list of the strongest singlet-triplet hot bands falling into the region of the dissociation threshold of O-3 is presented. The absorption coefficient simulated for intensities of the electronic-vibrational patterns agrees well with the measured absorbance from literature. In addition, the intensities of the single lines of the electronic-vibrational-rotational transitions were calculated in absolute units for the most pronounced singlet-triplet hot bands located up to the first (3)A(2)(000)<- X(1)A(1)(000) cold band inclusively. The integrated intensity of the (3)A(2)(000)<- X(1)A(1)(000) band reported in this work agrees well with the available experimental value from literature. (C) 2021 Elsevier Ltd. All rights reserved.

Automated summary

The Franck-Condon factors were calculated for transitions between ground singlet and excited triplet states of the ozone molecule, showing good agreement with literature data.