=============================================================================== ExoMol molecular line lists XIII. The spectrum of CaO MNRAS 2016 Sergei N. Yurchenko, Audra Blissett, Usama Asari, Marcus Vasilios, Christian Hill and Jonathan Tennyson An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states. The ro-vibronic energies and corresponding wavefunctionts were obtained by solving the fully coupled Schroedinger 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 and high level ab initio electric dipole moments reported previously accurate ro-vibronic energies and Einstein A coefficients were computed. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for CaO 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. Description: The data for each isotopologue are in two parts. The first, 40Ca-16O__VBATHY.states contains a list of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, total (+/-) and e/f parities, vibrational quantum number, projection of the electronic, spin and total angular momenta. Each state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The transition file 40Ca-16O__VBATHY.trans contains four columns: the reference number in the energy file of the upper state; that of the lower state; the Einstein A coefficient of the transition; the transition wavenumber. The partition function from 1 - 8000 K in 1 K intervals computed from this line list is also provided in the file named 40Ca-16O__VBATHY.pf and consists of two columns (T/K followed by Q). File Summary: ------------------------------------------------------------------------------- FileName Explanations ------------------------------------------------------------------------------- CaO__README__VBATHY.txt This file 40Ca-16O__VBATHY.trans Transition file 40Ca-16O__VBATHY.pf Partition function file 40Ca-16O__VBATHY.states CaO line list: .states file, hybrid with some of the term values substituted with experimental counterparts, if available. The last column lists the subsituted values. 40Ca-16O__VBATHY.abinitio.states CaO line list: ab initio .states file with labelled rovibronic states 40Ca-16O__intensities.inp A Duo-input file used to produce the line list for CaO containing all the curves, including PECs, SOCc, EAMS (both refined and ab initio) and ab initio DMCs and TDMCs. SI.xlsx Excel spreadsheet containing: - Partition funciton of CaO - A complete fitting list of the experimentally derived energies, used in the refinements including the corresponding residuals. - Experimental and theoretical wavenumbers from [05VaTuFo,50HuLa] assigned by Duo. - Empirical PECs, SOCs, and EAMCs used in intensity calculations. [05VaTuFo] van Groenendael A., Tudorie M., Focsa C., Pinchemel B., Bernath P. F., 2005, J. Mol. Spectrosc., 234, 255 [50HuLa] Hultin M., Lagerqvist A., 1950, Ark. Fys., 166, 190 ------------------------------------------------------------------------------- Byte-by-byte description of 40Ca-16O__VBATHY.trans ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 i12 --- N' Upper state ID 14- 24 i12 --- N" Lower state ID 27- 36 e10.4 s-1 A Einstein A-coefficient of the transition 38- 56 f19.6 cm-1 nu Transition wavenumber. ------------------------------------------------------------------------------- Byte-by-byte description of file 40Ca-16O__VBATHY.states ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 i12 --- N State ID, non-negative integer index 14- 25 i12 cm-1 E State energy term value in cm-1 27- 32 i6 --- g Total state degeneracy 34- 40 i7 --- J J-quantum number J$ is the total angular momentum excluding nuclear spin 42- 42 a1 --- +/- Total parity 44- 44 a1 --- e/f e/f-rotationless-parity parity 46- 53 a8 --- State The label of the electronic state 57- 59 i3 --- v Vibrational quantum number 62- 62 i1 --- Lambda Projection of the electronic angular momentum 69- 70 i2 --- Sigma Projection of the electronic spin 77- 78 i2 --- Omega projection of the total angular momentum ------------------------------------------------------------------------------- Contacts: S.N. Yurchenko, s.yurchenko@ucl.ac.uk J. Tennyson, j.tennyson@ucl.ac.uk Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom ===============================================================================