Investigating the Excited Electronic States of BaOH via Laser Spectroscopy and AB Initio Calculation: Further Evidence of Perturbation from the ~A'2Δ State

Details Investigating the Excited Electronic States of BaOH via Laser Spectroscopy and AB Initio Calculation: Further Evidence of Perturbation from the ~A'2Δ State Investigating the Excited Electronic States of BaOH via Laser Spectroscopy and AB Initio Calculation: Further Evidence of Perturbation from the ~A'2Δ State

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferg12t&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Physics

Mini-Symposium: Metal Containing Molecules

Scientific paper

Two bands for the ~A'2Δ-~X2Σ+ transitions of BaOH and BaOD have been rotationally analyzed using high-resolution V-type optical-optical double resonance spectroscopy. BaOH and BaOD molecules were synthesized in a Broida-type oven, using a single mode Ti:Sapphire laser and a single mode dye laser for molecular excitation. The observed spectra mimic a typical 2Π-2Σ+ transition, believed to emanate from single or triple quanta of the bending vibration in the ~A'2Δ state. Measured rotational lines have been assigned and rotational and fine structure parameters determined through a combined least-squares fit with the millimeter-wave pure rotational data of the ~X2Σ+ state. Previous analyses of the ~A2Π-~X2Σ+ transitions of BaOH and BaOD yielded significantly different spin-orbit coupling constants, which were attributed to possible global and local perturbations arising from vibrationally excited bands of the ~A'2Δ state. Although the newly observed ~A'2Δ state bands could not be conclusively designated a specific spin state, the derived λ-doubling constants also show significant 2Π character, further indicating a strong interaction between the ~A2Π and ~A'2Δ states of BaOH. To validate these conclusions, ab initio calculations have been carried out to further understand the nature of the BaOH excited states. The wavefunctions of the ~D'2Σ+, ~D2Σ+, ~C2Π, ~B2Σ+, ~A2Π, ~A'2Δ and ~X2Σ+ states have been optimised with a state averaged multiconfigurational calculation using the MolPro software. Calculated vertical term energies show relatively good agreement with existing optical data.

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