Calculations of the ro-vibrational absorption transition probabilities in triatomic molecules

Theoretical rovibrational spectroscopy of NO2+

“…Using the EDMF of Table 9 and the rovibrational wavefunctions as obtained variationally with PEF Comp I, squared electric transition dipole moments l 2 if between initial ðiÞ and final ðf Þ rovibrational states have been calculated, closely following the work of Carter et al [42]. The intensity of absorption of a rovibrational molecular transition is given by: …”

Calculated spectroscopic properties of HgH2

“…An Rovibrational wavefunctions and dipole moment matrix elements were used to calculate squared transition dipole moments, termed R 2 , closely following the detailed description of ref. [23]. Taking the square root of R 2 values divided by the appropriate Hönl-London factor gives the …”

An algebraic approach to calculating rotation-vibration spectra of polyatomic molecules

“…The projections of J and J' onto the Z axis are given by M and M'. If we are able to express both the vibrational and rotational coordinate dependence of the #r as functions of creation and annihilation operators used to expand H, then the commutation algebra required for the above transformation is identical to that which is used to transform the dipole moment operator in equation (6). To do this, we follow the standard approach and express/# as /je = ~ /jg).Fg" Here, /~g is the projection of # onto the body-fixed g axis.…”

“…A variety of approaches has been pursued for calculating transition frequencies and intensities for polyatomic molecules [1,[3][4][5][6]. These approaches can be divided loosely into two groups, those in which a model Hamiltonian is developed to reproduce the observed spectra and those in which solutions to the full rotationvibration Hamiltonian are calculated.…”