An Algorithm For Computation Of Diatomic Spectra

22nd International Conference on Spectral Line Shapes

Hornkohl, J.O.^1 ; Woods, A.C.^2 ; Parigger, C.G.^2

344 Turkey Creek Road, Tullahoma

TN

37388, United States^1

Center for Laser Applications, University of Tennessee, Space Institute, 411 B.H. Goethert Parkway, Tullahoma

TN

37388, United States^2

关键词: Electric dipole transition;    Energy eigenvalues;    Lower energies;    Molecular parameters;    Molecular spectra;    Quantum numbers;    Spectral line;    Transition moments;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/548/1/012033/pdf
DOI  :  10.1088/1742-6596/548/1/012033

来源: IOP

【 摘 要 】

In principle, an atomic or molecular spectrum would be computed as follows: Upper and lower Hamiltonians would be enumerated in a complete basis, and numerically diagonalized to give the upper and lower energy eigenvalues and eigenvectors. The transition moments for the appropriate operator, e.g., the electric dipole transition moments, would be evaluated from the eigenvectors. The vacuum wavenumbers , i.e., energy eigenvalue differences, would be found for all non-vanishing transition moments. And the line strengths for each spectral line of wavenumber would be determined as sum of the squares of the transition moments over all transitions producing the same . A line list that includes line strengths would be generated by repeating the above computations over the required range of upper and lower total angular momentum quantum numbers. The spectrum frommintomaxwould be separated into a number of pixels, subsequently, the contribution of each line to each pixel is calculated using the line list. We show how this algorithm can be implemented for a diatomic spectrum if the required molecular parameters are available.