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• W1977259442 abstract "New experimental energy levels for the documentclass[12pt]{minimal}begin{document}$2ppi C ^1Pi _u^-$end{document}2pπC1Πu− state of D2 are reported extending up to the dissociation limit and including rotational quantum numbers up to N = 10. These data are extracted from recent high resolution optical emission spectra, and they are used for a detailed comparison of two theoretical approaches, both of which are fully ab initio and are based on the same state-of-the-art clamped-nuclei potential energy curves. These are the coupled differential equations (CE) and the multichannel quantum defect theory (MQDT) approaches, each of which accounts for adiabatic corrections and non-adiabatic couplings. Both theoretical approaches reproduce the experimental levels to within a fraction of a wavenumber unit (cm−1) for the lower vibrational quantum numbers, with the MQDT surpassing the CE method. As the dissociation limit is approached, the residuals observed-calculated increase up to several cm−1 and the MQDT method is up to a factor of two less accurate than the CE method. The same analysis is carried out with existing data for the H2 isotopomer and yields similar results. An analogous comparison is also made for the documentclass[12pt]{minimal}begin{document}$3ppi D^1Pi _u^-$end{document}3pπD1Πu− and documentclass[12pt]{minimal}begin{document}$4ppi D^{prime 1}Pi _u^-$end{document}4pπD′1Πu− states for both isotopomers, where the MQDT is found to be superior to the CE approach." @default.
• W1977259442 created "2016-06-24" @default.
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• W1977259442 date "2011-05-26" @default.
• W1977259442 modified "2023-09-30" @default.
• W1977259442 title "Theory of vibronic interactions in D2 and H2: A comparison between multichannel-quantum-defect and coupled-equation approaches" @default.
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• W1977259442 doi "https://doi.org/10.1063/1.3593274" @default.
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