Abstract
On Parity in Diatomic Molecules and Application of a Rigorous Algorithm for the Prediction of Nitric Oxide Spectra
Highlights
The diatomic Hamiltonian matrix is historically paritypartitioned, thereby giving parity a more important role in diatomic spectroscopy than in atomic spectroscopy, e.g., see Zare, et al [1]
The computation of diatomic molecular spectra is accomplished without the need of explicitly including parity selection rules
Parity plays no part in the fitting process which determines the molecular parameters, but the parity eigenvalues are computed from the finalized values of the molecular parameters
Summary
The diatomic Hamiltonian matrix is historically paritypartitioned, thereby giving parity a more important role in diatomic spectroscopy than in atomic spectroscopy, e.g., see Zare, et al [1]. For instance Hougen [3], Røeggen [4], Judd [5] and Larsson [6], have presented treatments of diatomic parity using the Born-Oppenheimer approximate separation of the diatomic eigenfunction into rotational, vibrational and electronic factors. They used atomic or molecular orbital models of the electronic eigenfunction to determine its parity. The effect of parity on the prediction of heteronuclear diatomic molecular spectra is presented. Results for nitric oxide spectra are compared with experimental data
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