The low-lying electronic states of BeCl: Potential energy curves, transition moments, transition probabilities, and radiative lifetimes

Lima, José Carlos Barreto de; Ornellas, Fernando R.

doi:10.1016/j.jms.2012.12.005

Cited by 10 publications

(15 citation statements)

References 31 publications

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“…By careful calculations, we have found that the first well of 2 2 + -S state is generated by the avoided crossing between the 2 2 + and the 3 2 + -S state, and that the potential barrier appears around 2.0524 Å . These situations are similar to those of C 2 + -S state for the isovalent molecule BeCl [22]. For BeCl molecule, the first well is at 1.772 Å , which is around the ground-state equilibrium position.…”

Section: Spectroscopic Parameters Of 12 -S Boundsupporting

confidence: 75%

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Theoretical studies on 14 Λ-S and 30 Ω states of BeBr molecule: potential energy curves, spectroscopic parameters and spin–orbit couplings

et al. 2013

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Using the complete active space self-consistent field (CASSCF) method followed by the internally contracted multi-reference configuration interaction (MRCI) approach in combination with the correlation-consistent basis sets, this paper studies the potential energy curves of X -S states of BeBr molecule and the corresponding 30 states for the first time. All the -S states correlate to the first two dissociation channels, Be( 1 S g ) + Br( 2 P u ) and Be( 3 P u ) + Br( 2 P u ), of BeBr molecule. Of these -S states, the 3 2 and 2 4 are found to be repulsive without the spin-orbit coupling, whereas 1 4 , 2 4 , 3 2 and 2 4 + are found to be repulsive with the spin-orbit coupling included. A 2 and 2 2 + possess the double well whether the spin-orbit coupling effect is included or not. Only 1 4 + , 1 4 − , 1 2 and 2 2 are found to be the inverted -S states. The spin-orbit coupling is accounted for by the state interaction approach with Breit-Pauli Hamiltonian using the all-electron cc-pCVTZ basis set. The potential energy curves determined by the internally contracted MRCI method are corrected for size-extensivity errors by means of the Davidson correction. Core-valence correlation correction is calculated with a cc-pCVTZ basis set. Scalar relativistic correction is included using the third-order Douglas-Kroll Hamiltonian approximation at the level of cc-pVTZ basis set. The spectroscopic parameters of all the -S and bound states are evaluated. The spectroscopic parameters are compared with those reported in the literature. Fair agreement is found between the present results and available measurements. In particular, the energy splitting of 204.43 cm −1 in the A 2 -S state agrees well with the measurements of 201 cm −1 . Analyses demonstrate that the spectroscopic parameters reported here can be expected to be reliably predicted ones.

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Section: Spectroscopic Parameters Of 12 -S Boundsupporting

confidence: 75%

“…Moreover, at the icMRCI+Q/AVQZ theoretical level, the second well possesses five vibrational states, for which the vibrational levels are 16.94, 46.15, 69.14, 86.57 and 97.84 cm −1 for υ = 0-4, respectively. It is very different from that of the corresponding A 2 -S state of the isovalent molecule BeCl [22].…”

Section: Spectroscopic Parameters Of 12 -S Boundmentioning

confidence: 59%

Theoretical studies on 14 Λ-S and 30 Ω states of BeBr molecule: potential energy curves, spectroscopic parameters and spin–orbit couplings

et al. 2013

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“…This result overestimates by about 10% the more accurate value obtained in this work. For the series BeX (X = F, Cl, Br, I) we have found the dissociation energy (D 0 ) to follow the trend: 134.67 [18], 92.24 [1], 72.77 [2], and 51.83 kcal mol −1 , respectively. In the representation that we discuss below, D e (D 0 ) turned out to be 53.58 (52.71) kcal mol −1 .…”

Section: Potential Energy Curves Vibrational Energies and Spectroscmentioning

confidence: 86%

“…In recent studies on BeCl and BeBr in our group, a review of our present knowledge on these two species was reported as well a high-level theoretical characterization of their electronic states and spectroscopic parameters [1,2]. Compared with the other members of the series, investigations on BeI are even scarcer.…”

Section: Introductionmentioning

confidence: 99%

“…In this work, using a high-level of electronic structure calculation, we have focused on the characterization of the electronic states of BeI in a manner similar to that already done for BeCl and BeBr [1,2]. Potential energy curves for all low-lying electronic states dissociating into the two lowest dissociation channels in the case of the + S representation, and the four lowest in the case of the states are constructed and the associated spectroscopic parameters evaluated for the most important ones.…”

Section: Introductionmentioning

confidence: 99%

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The low-lying electronic states of BeI: Accounting for spin–orbit effects on the energetic profile characterization and molecular properties

Lima

Alves

Oliveira-Filho

et al. 2015

Chemical Physics Letters

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a b s t r a c tAll electronic states correlating with the two lowest + S and the four lowest dissociation channels of BeI are characterized at the CASSCF/MRCI level of theory with quintuple-zeta basis sets. Spin-orbit interactions modify significantly the potential energy curves in regions of curve crossings and avoided crossings, and explain the scarcity of spectroscopic data. Trends in energetic and molecular properties are discussed for BeF, BeCl, BeBr, and BeI. For the A 1 1/2(II)-X 1/2(I) and A 2 3/2(I)-X 1/2(I) band systems, transition moments, transition probabilities, and Franck-Condon factors were computed; radiative and tunneling lifetimes completed the characterization of these states.

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A theoretical contribution to the characterization of the low-lying electronic states of BeBr including spin–orbit effects

Lima

Ornellas

2014

Journal of Molecular Spectroscopy

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The low-lying electronic states of BeCl: Potential energy curves, transition moments, transition probabilities, and radiative lifetimes

Cited by 10 publications

References 31 publications

Theoretical studies on 14 Λ-S and 30 Ω states of BeBr molecule: potential energy curves, spectroscopic parameters and spin–orbit couplings

Theoretical studies on 14 Λ-S and 30 Ω states of BeBr molecule: potential energy curves, spectroscopic parameters and spin–orbit couplings

The low-lying electronic states of BeI: Accounting for spin–orbit effects on the energetic profile characterization and molecular properties

A theoretical contribution to the characterization of the low-lying electronic states of BeBr including spin–orbit effects

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