Ab initio non-adiabatic study of the 4p sigma B'' (1)sigma(+)(u) state of H-2

作者：Glass Maujean M^*; Schmoranzer H

来源：Molecular Physics, 2018, 116(10): 1339-1346.

DOI：10.1080/00268976.2018.1427895

• Molecular spectroscopy
• molecular hydrogen
• predissociation

Fully ab initio non-adiabatic multichannel quantum defect calculations of the 4p sigma B'' (1)Sigma(+)(u)energy levels, line intensities and widths, based on the latest quantum-chemical clamped-nuclei calculations of Wolniewicz and collaborators are presented for H-2. The B state corresponds to the inner well of the B '', (B) over bar state. The B'' v 1 levels are rapidly predissociated through vibrational coupling with the 3p sigma B' (1)sigma(+)(u) continuum so that coupled-equation calculations become unstable. Multichannel quantum defect theory, on the other hand, is demonstrated to be particularly suited to this situation. Experimental data as level energies, line intensities and dissociation widths were revisited and corrected. Reinvestigating previously published spectra, several new lines were assigned.
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• 出版日期2018