Third-order derivatives of the dipole moment function for the ozone molecule

Abstract

Articles you may be interested inA new ab initio ground-state dipole moment surface for the water molecule Measurement of the sixth overtone band of nitric oxide, and its dipole moment function, using cavity-enhanced frequency modulation spectroscopy Line strengths and transition dipole moment of the ν 2 fundamental band of the methyl radicalThe third-order contributions to the dipole moment function of ozone has been evaluated from available experimental values of the transition moment parameters for the second overtone and ternary combination vibration-rotation bands. The calculations are based on the formalism of effective dipole moment operators. The purely vibrational part of the transformed transition moment operators for three-quanta bands is presented in the form suitable for an iterative programming. It allows one to determine the values and to make the optimal choice of signs of the third derivatives of the dipole moment function using the transition moment parameters deduced from experimental spectra. The estimation of the errors have been done by an error propagation of uncertainties in anharmonicity parameters of the potential function and previously determined first-and secondorder dipole moment derivatives.

The ν1+3ν2+3ν3 and 4ν1+ν2+ν3 bands of ozone by CW-cavity ring down spectroscopy between 5900 and 5960cm−1

“…The experimental intensities were modelled by fitting the parameters involved in the transition moment operators expanded in powers of the elementary rotational operators as expressed in Refs. [11,12].…”

CW-Cavity Ring Down Spectroscopy of the ozone molecule in the 5980–6220cm−1 region

“…This feature, thanks to the predictions of band centres [4], was identified as the 3m 1 + 3m 2 + m 3 band. Using the Assign code [17], some lines were assigned to K a = 0 and 1, for J values ranging between 10 and 15. This procedure continued in a relatively straightforward way and finally 115 transitions were assigned with J and K a values up to 25 and 5, respectively.…”

“…The experimental intensities were modelled by fitting the parameters involved in the transition moment operators expanded in powers of the elementary rotational operators as described in [16,17]: For A-type band (Dv 3 odd)…”

Measurements of line intensities and determination of transition moment parameters from experimental data for the ν1 and ν3 bands of D232S

“…and the second term represents three standard errors g resulting from the fit of the intensity parameter. [30][31][32]. Following CamyPeyret, Flaud et al [30,31] an effective transition moment operator…”

“…The resulting values for two sets of fitted parameters together with expressions for operators A j [30][31][32] for A-and Btype bands are given in Table 6. In the Fit 1 all third order transition moment parameters were adjusted resulting to calculated intensities within experimental accuracy with the weighted dimensionless standard deviation of the fit of 0.68 and the root mean squares (RMS) deviation of 4%.…”