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Rotational analysis and deperturbation of the *A* ^{2}Π → *X* ^{2}Σ^{+} and *B* ^{′} ^{2}Σ^{+} → *X* ^{2}Σ^{+} emission spectra of MgH

### Abstract

Deperturbation analysis of the *A* ^{2}Π → *X* ^{2}Σ^{+} and *B* ^{′} ^{2}Σ^{+} → *X* ^{2}Σ^{+}emission spectra of ^{24}MgH is reported. Spectroscopic data for the v = 0 to 3 levels of the *A* ^{2}Π state and the v = 0 to 4 levels of the *B* ^{′} ^{2}Σ^{+} state were fitted together using a single Hamiltonian matrix that includes ^{2}Π and ^{2}Σ^{+} 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* _{ l } _{,0} and *Y* _{ l } _{,1} coefficients were used to generate Rydberg–Klein–Rees (RKR) potential curves for the *A* ^{2}Π and the *B* ^{′} ^{2}Σ^{+} 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* _{0}) of the *A* ^{2}Π and *B* ^{′} ^{2}Σ^{+} states of ^{24}MgH were determined to be 12 957.5 ± 0.5 and 10 133.6 ± 0.5 cm^{−1}, respectively. Using the *Y* _{0,1} coefficients, the equilibrium internuclear distances (*r* _{ e }) of the *A* ^{2}Π and *B* ^{′} ^{2}Σ^{+} states were determined to be 1.67827(1) Å and 2.59404(4) Å, respectively.

© 2011 American Institute of Physics

Received 12 June 2011
Accepted 08 August 2011
Published online 06 September 2011

Acknowledgments:
We thank the Leverhulme Trust for some financial support to P.F.B. through a Research Project Grant. The spectra of MgH were recorded at the University of Waterloo.

Article outline:

I. INTRODUCTION
II. EXPERIMENT AND RESULTS
III. DATA ANALYSIS
A. Hamiltonian matrices
B. Least-squares fitting
C. Rydberg–Klein–Rees (RKR) potential curves
D. Dissociation energies of *A* ^{2}Π and *B* ^{ ′ } ^{2}Σ^{+} states
E. Determination of electronic matrix elements (*a* ^{+} and *b*)
IV. CONCLUSIONS

/content/aip/journal/jcp/135/9/10.1063/1.3631341

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2011-09-06

2016-09-27

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