Ab initio characterization of electronically excited metastable states of S2 -

Edhay, B.; Lahmar, S.; Lakhdar, Z. Ben; Hochlaf, M.

doi:10.1007/978-1-4020-5460-0_12

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2008

2024

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“…The accuracy of the electronic structure calculations and the spin-orbit evaluations using our methodologies were widely discussed previously. Readers are referred to [16][17][18][19] for more details.…”

Section: Computational Approachesmentioning

confidence: 99%

Spectroscopy and metastability of BeO⁺

Ghalila¹,

Lahmar²,

Lakhdar³

et al. 2008

J. Phys. B: At. Mol. Opt. Phys.

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The potential energy curve of the ground electronic state of BeO and those of the lowest electronic states of the BeO + cation are computed using the CASSCF/MRCI methods and a large basis set. For the cation, the spin-orbit coupling and the transition momentum integrals are also evaluated. These data are used later to deduce an accurate set of spectroscopic constants and to investigate the spin-orbit-induced predissociation of the lowest electronic excited states of BeO + . Our calculations show that the high-rovibrational levels of the BeO + (1 2 + ) electronic state exhibit rapid predissociation processes forming Be + ( 2 S) + O( 3 P). Our curves are also used for predicting the single ionization spectrum of BeO.

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Section: Computational Approachesmentioning

confidence: 99%