Theoretical Study of the Rovibronic States of CaO

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

doi:10.1016/j.jms.2011.10.004

Cited by 15 publications

(24 citation statements)

References 19 publications

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“…Figure 11 compares a rotational spectrum of CaO at T = 298 K computed using our line list with the spectrum given in the CDMS database (Müller et al 2005). The agreement is very good: our spectrum is slightly stronger which is a reflection of the slightly larger equilibrium X 1 Σ + state dipole moment predicted by Khalil et al (2012) than the (unpublished) calculations used by CDMS. Figure 12 compares an A ′ 1 Π -X 1 Σ + band emission spectrum, simulated here and from the experiment by Focsa et al (2000).…”

Section: Examples Of Spectrasupporting

confidence: 58%

“…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%

“…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%

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, X 1 Σ + , A ′ 1 Π, A 1 Σ + , a 3 Π, and b 3 Σ + . The ab initio PECs, SOCs, and EAMC were refined by fitting to the experimental energies and transition frequencies from the literature.…”

Section: Introductionmentioning

confidence: 99%

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ExoMol molecular line lists – XIII. The spectrum of CaO

Yurchenko

Blissett

Asari

et al. 2016

Mon. Not. R. Astron. Soc.

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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.

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Section: Examples Of Spectrasupporting

confidence: 58%