Experimental and theoretical studies of the electronic transitions of BeC.

Citation data:

The Journal of chemical physics, ISSN: 1089-7690, Vol: 137, Issue: 21, Page: 214313

Publication Year:
2012
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Repository URL:
https://works.bepress.com/richard_dawes/54; http://scholarsmine.mst.edu/chem_facwork/366
PMID:
23231237
DOI:
10.1063/1.4768548
Author(s):
Barker, Beau J.; Antonov, Ivan O.; Merritt, Jeremy M.; Bondybe, Vladimir E.; Heaven, Michael C.; Dawes, Richard
Publisher(s):
AIP Publishing; American Institute of Physics (AIP)
Tags:
Physics and Astronomy; Chemistry; Adiabatic potential energy curves; Coupling matrix element; Diabatic potentials; Electronic spectrum; Electronic transition; Energy interval; Energy spacings; Molecular constants; Photoionization threshold; Rotational structures; Strong interaction; Theoretical calculations; Theoretical study; Two-color; Vibronic energy levels; Vibronic structure; Zero-point; Physics; Physical chemistry; Adiabatic potential energy curves; Coupling matrix element; Diabatic potentials; Electronic spectrum; Electronic transition; Energy interval; Energy spacings; Molecular constants; Photoionization threshold; Rotational structures; Strong interaction; Theoretical calculations; Theoretical study; Two-color; Vibronic energy levels; Vibronic structure; Zero-point; Zero-point, Physics, Physical chemistry
article description
Electronic spectra for BeC have been recorded over the range 30,500-40,000 cm(-1). Laser ablation and jet-cooling techniques were used to obtain rotationally resolved data. The vibronic structure consists of a series of bands with erratic energy spacings. Two-color photoionization threshold measurements were used to show that the majority of these features originated from the ground state zero-point level. The rotational structures were consistent with the bands of (3)Π-X(3)Σ(-) transitions. Theoretical calculations indicate that the erratic vibronic structure results from strong interactions between the four lowest energy (3)Π states. Adiabatic potential energy curves were obtained from dynamically weighted MRCI calculations. Diabatic potentials and coupling matrix elements were then reconstructed from these results, and used to compute the vibronic energy levels for the four interacting (3)Π states. The predictions were sufficiently close to the observed structure to permit partial assignment of the spectra. Bands originating from the low-lying 1(5)Σ(-) state were also identified, yielding a (5)Σ(-) to X(3)Σ(-) energy interval of 2302 ± 80 cm(-1) and molecular constants for the 1(5)Π state. The ionization energy of BeC was found to be 70,779(40) cm(-1).