The Franck-Condon factors were calculated for vertical electronic transitions between the ground singlet (X¹A₁) and ³A₂, ³B₂, and ³B₁ excited triplet states associated with the Wulf band of the ozone molecule (O₃). 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 O₃ 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 ³A₂(000)←X¹A₁(000) cold band inclusively. The integrated intensity of the ³A₂(000)←X¹A₁(000) band reported in this work agrees well with the available experimental value from literature.

Franck-Condon 因子是针对地面单线态 ( X ¹ A ₁ ) 和与臭氧分子 (O ₃ )的伍尔夫带相关的³ A ₂、³ B ₂和³ B ₁激发三线态之间的垂直电子跃迁计算的. 包括静态和动态电子相关性的 XMCQDPT2 ab initio方法与 aug-cc-pVQZ 基组一起使用。与冷带一起，列出了属于 O ₃解离阈值区域的最强单线态-三线态热带被表达。模拟电子振动模式强度的吸收系数与文献中测得的吸光度非常吻合。此外，对于位于前³ A ₂ (000)← X ¹ A ₁ (000)的最明显的单线态-三线态热带，电子-振动-旋转跃迁的单线强度以绝对单位计算冷带包括在内。在这项工作中报告的³ A ₂ (000)← X ¹ A ₁ (000) 波段的积分强度与文献中可用的实验值非常吻合。