A spectroscopic model for the low-lying electronic states of NO
نویسندگان
چکیده
The rovibronic structure of A$^2\Sigma^+$, B$^2\Pi$ and C$^2\Pi$ states nitric oxide (NO)is studied with the aim producing comprehensive line lists for its near ultraviolet spectrum. Empirical energy levels three electronic are determined using a combination empirical MARVEL procedure ab initio calculations, available experimental data critically evaluated. Abinito methods which deal simultaneously Rydberg-like A$^2\Sigma^+$ C$^2\Pi$, valence state tested. Methods modeling sharp avoided crossing between A Hamiltonian matrix is constructed variational nuclear motion program DUO whose eigenvalues fitted to levels. also includes coupling terms obtained from refinement potential spin-orbit curves. Calculated observed agree well each other, validating applicability our method providing useful model this open shell system.
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0038527