E. Mayor

Oscillator strengths and ionisation cross sections for the absorption of CF2Cl2 in the UV and VUV spectral regions. A MQDO study

Abstract Absorption oscillator strengths and photoionisation cross sections of CF 2 Cl 2 have been calculated with the molecular-adapted quantum defect orbital (MQDO) approach. The differential oscillator strengths for the different Rydberg series that constitute the ionisation channels of CF 2 Cl 2 from its ground state are reported. The MQDO differential oscillator strengths exhibit the expected continuity across the ionisation threshold. In addition, good agreement with experiment is found for the cross sections that correspond to the photoionisation from the (4 b 1 +4 b 2 ) valence MO’s.

Intensity calculations of the VUV and UV photoabsorption and photoionisation of CF3Cl

Abstract Absorption oscillator strengths and photoionisation cross-sections for CF 3 Cl from its ground state are reported. The molecular-adapted Quantum Defect Orbital (MQDO) method has been employed in the calculations. Partial differential oscillator strengths for the different Rydberg series that constitute the ionisation channels of CF 3 Cl, as well as the photoionisation cross-sections, from its ground state are reported. The calculated cross-sections conform fairly well with experimental and theoretical values found in the literature.

Rotational line-integrated photoabsorption cross sections corresponding to the δ(0,0) band of NO:A molecular quantum-defect orbital procedure

The rotational line-integrated photoabsorption cross sections corresponding to the delta(0,0) band of the nitric oxide (NO) molecule at 295 K, calculated with the molecular quantum-defect orbital methodology, are in rather good accord with the experimental measurements available in the literature. The achieved results are of straightforward use in atmospheric chemistry, such as in the assessment of the NO photodissociation rate constant, which is of great relevance for atmospheric modeling.

Theoretical calculation of the rotational structure of the (0, 0) and (0, 1) bands of the system of N2

Theoretical absorption oscillator strengths and line-integrated rotational cross sections for both the (0, 0) and (0, 1) bands belonging to the electronic transition of molecular nitrogen, which are relevant to the study of the atmospheres of the Earth, those of planetary satellites, as well as of the interstellar medium, are reported. The calculations were performed with the molecular quantum defect orbital method. The results for the (0, 0) band are in rather good agreement with reported measurements corresponding to vacuum ultraviolet photo-absorption spectra. We hope that the line oscillator strengths for the (0, 1) band reported here for the first time may be useful in the analysis of observations from space missions, and might aid in the design of future experimental measurements.