Rotational analysis and deperturbation of the A → X and B → X emission spectra of MgH

A. Shayesteh, P.F. Bernath

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Deperturbation analysis of the A → X and B → X emission spectra of MgH is reported. Spectroscopic data for the v 0 to 3 levels of the A state and the v 0 to 4 levels of the B state were fitted together using a single Hamiltonian matrix that includes and matrix elements, as well as off-diagonal elements coupling several vibrational levels of the two states. A Dunham-type fit was performed and the resulting Y and Y coefficients were used to generate Rydberg-Klein-Rees (RKR) potential curves for the A and the B states. Vibrational overlap integrals were computed from the RKR potentials, and the off-diagonal matrix elements coupling the electronic wavefunctions (a and b) were determined. Zero point dissociation energies (D ) of the A and B states of MgH were determined to be 12 957.5 0.5 and 10 133.6 0.5 cm , respectively. Using the Y coefficients, the equilibrium internuclear distances (r ) of the A and B states were determined to be 1.67827(1) and 2.59404(4) , respectively.
Original languageEnglish
JournalJournal of Chemical Physics
Issue number9
Publication statusPublished - 7 Sept 2011

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