Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY2 Asymmetric Top Molecules in the X2B1 Doublet Electronic States.

Ulenikov, Oleg; Bekhtereva, Elena; Gromova, Olga; Kakaulin, Aleksei; Sydow, Christian; Bauerecker, Sigurd

doi:10.3390/ijms241612734

Article / Chapter Sat Aug 12 2023 CC BY 4.0

Published

Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY₂ Asymmetric Top Molecules in the X²B₁ Doublet Electronic States.

Ulenikov, Oleg ; Bekhtereva, Elena ; Gromova, Olga ; Kakaulin, Aleksei ; Sydow, Christian ; Bauerecker, Sigurd

A new effective dipole moment model for the XY₂ (C_2v-symmetry) molecule in a doublet electronic state is derived that includes (as special cases) all currently known models of effective dipole moments for such types of molecules, and allows us to take into account the influence of spin-rotation interactions on the effective dipole moment operator that were not considered in the preceding studies. Necessary for the analysis of absolute line strengths, the matrix elements of this dipole moment operator are derived. A comparison with the previous analog models is made and discussed. The efficiency of the obtained results is illustrated, which have been applied to a set of the "forbidden" ΔK_a=2 transitions of the ν₃ band of the OClO free radical molecule.