Ab initio study of the low-lying electronic states of the CaO molecule

Khalil, Hossain; Brites, V.; Quéré, Frédéric Le; Léonard, Céline

doi:10.1016/j.chemphys.2011.05.023

Cited by 19 publications

(25 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The details of the Duo methodology used for building accurate, empirical line lists for diatomic molecules has been extensively discussed elsewhere (Patrascu et al 2014(Patrascu et al , 2015Yurchenko et al 2015;Tennyson et al 2016a). The initial PECs, SOCs, EAMCs used were taken from Khalil et al (2011Khalil et al ( , 2012; and are shown in Figs. 1, 2, and 3.…”

Section: Methodsmentioning

confidence: 99%

“…We used the experimental dissociation value 4.11± 0.07 eV of Irvin & Dagdigian (1980) to set the dissociation asymptote of the a 3 Π relative to the minimum of the ground electronic state, while the next dissociation channel O( 3 P) + Ca( 3 P) was fixed to the value 4.11 + 1.88 = 5.99 eV. This value can be compared to the De value of 6.13 eV (MRCI+Q) by Khalil et al (2011). The corresponding estimates of De(O( 3 P) + Ca( 1 S)) from the literature are 4.049 eV (CCSD(T)/cc-pCVQZ) by Iron et al (2003), 3.29 eV (MRCI + Q) (Khalil et al 2011) 4.05 eV ±0.07 (empirical D0) and 3.081 eV (deperturbative D0) due to Field (1974).…”

Section: Experimental Data and Refinementmentioning

confidence: 99%

“…This value can be compared to the De value of 6.13 eV (MRCI+Q) by Khalil et al (2011). The corresponding estimates of De(O( 3 P) + Ca( 1 S)) from the literature are 4.049 eV (CCSD(T)/cc-pCVQZ) by Iron et al (2003), 3.29 eV (MRCI + Q) (Khalil et al 2011) 4.05 eV ±0.07 (empirical D0) and 3.081 eV (deperturbative D0) due to Field (1974). Our zero-point-energy is 364.675 cm −1 (=0.045 eV).…”

Section: Experimental Data and Refinementmentioning

confidence: 99%

“…Dissociation energies were obtained experimentally by Drowart et al (1964) using mass spectroscopy and by Irvin & Dagdigian (1980) from chemiluminescence. On the ab initio side, Khalil et al (2011Khalil et al ( , 2012 reported high level ab initio studies of CaO including accurate potential energy curves (PECs), spin-orbit curves (SOCs), electronic angular momentum curves (EAMCs), dipole moment curves (DMCs), transition dipole moment curves (TDMCs) as well different structural properties including the dissociation energies. These results provide the input to our nuclear motion calculations and are considered in detail below.…”

Section: Introductionmentioning

confidence: 99%

“…This line list is a catalogue of transitions required for modelling absorption/emission of the molecule in question. We use the ab initio curves by Khalil et al (2011Khalil et al ( , 2012; covering the lowest five electronic states,…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

ExoMol molecular line lists – XIII. The spectrum of CaO

Yurchenko

Blissett

Asari

et al. 2016

Mon. Not. R. Astron. Soc.

View full text Add to dashboard Cite

An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states3 Π, and b 3 Σ + . The ro-vibronic energies and corresponding wavefunctionts were obtained by solving the fully coupled Schrödinger equation. Ab initio potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature. Using our refined model we could (i) reassign the vibronic states for a large portion of the experimentally derived energies [van Groenendael A., Tudorie M., Focsa C., Pinchemel B., Bernath P. F., 2005, J. Mol. Spectrosc., 234, 255], (ii) extended this list of energies to J = 79 − 118 and (iii) suggest a new description of the resonances from the A 1 Σ + -X 1 Σ + system. We used high level ab initio electric dipole moments reported previously [Khalil H., Brites V., Le Quere F., Leonard C., 2011, Chem. Phys., 386, 50] to compute the Einstein A coefficients. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for 40 Ca 16 O and is applicable for temperatures up to at least 5000 K. CaO has yet to be observed astronomically but its transitions are characterised by being particularly strong which should facilitate its detection. The CaO line list is made available in an electronic form as supplementary data to this article and at www.exomol.com.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Experimental Data and Refinementmentioning

confidence: 99%

Section: Experimental Data and Refinementmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

ExoMol molecular line lists – XIII. The spectrum of CaO

Yurchenko

Blissett

Asari

et al. 2016

Mon. Not. R. Astron. Soc.

View full text Add to dashboard Cite

show abstract

Ab initio study of the positronation of the CaO and SrO molecules including calculation of annihilation rates

Buenker

Liebermann

2012

J Comput Chem

View full text Add to dashboard Cite

Ab initio multireference single- and double-excitation configuration interaction calculations have been performed to compute potential curves for ground and excited states of the CaO and SrO molecules and their positronic complexes, e(+)CaO, and e(+)SrO. The adiabatic dissociation limit for the (2)Σ(+) lowest states of the latter systems consists of the positive metal ion ground state (M(+)) and the OPs complex (e(+)O(-)), although the lowest energy limit is thought to be e(+)M + O. Good agreement is found between the calculated and experimental spectroscopic constants for the neutral diatomics wherever available. The positron affinity of the closed-shell X (1)Σ(+) ground states of both systems is found to lie in the 0.16-0.19 eV range, less than half the corresponding values for the lighter members of the alkaline earth monoxide series, BeO and MgO. Annihilation rates (ARs) have been calculated for all four positronated systems for the first time. The variation with bond distance is generally similar to what has been found earlier for the alkali monoxide series of positronic complexes, falling off gradually from the OPs AR value at their respective dissociation limits. The e(+)SrO system shows some exceptional behavior, however, with its AR value reaching a minimum at a relatively large bond distance and then rising to more than twice the OPs value close to its equilibrium distance.

show abstract