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Title: ROVIBRATIONAL LINE LISTS FOR NINE ISOTOPOLOGUES OF THE CO MOLECULE IN THE X {sup 1}Σ{sup +} GROUND ELECTRONIC STATE

Extensive rovibrational line lists were computed for nine isotopologues of the CO molecule, namely, {sup 12}C{sup 16}O, {sup 12}C{sup 17}O, {sup 12}C{sup 18}O, {sup 13}C{sup 16}O, {sup 13}C{sup 17}O, {sup 13}C{sup 18}O, {sup 14}C{sup 16}O, {sup 14}C{sup 17}O, and {sup 14}C{sup 18}O in the ground electronic state with v ≤ 41, Δv ≤ 11, and J ≤ 150. The line intensity and position calculations were carried out using a newly determined piece-wise dipole moment function (DMF) in conjunction with the wavefunctions calculated from an experimentally determined potential energy function from Coxon and Hajigeorgiou. A direct-fit method that simultaneously fits all the reliable experimental rovibrational matrix elements has been used to construct the dipole moment function near equilibrium internuclear distance. In order to extend the amount and quality of input experimental parameters, new Cavity Ring Down Spectroscopy experiments were carried out to enable measurements of the lines in the 4-0 band with low uncertainty as well as the first measurements of lines in the 6-0 band. A new high-level ab initio DMF, derived from a finite field approach has been calculated to cover internuclear distances far from equilibrium. Accurate partition sums have been derived for temperatures up to 9000 K. In additionmore » to air- and self-induced broadening and shift parameters, those induced by CO{sub 2} and H{sub 2} are now provided for planetary applications. A complete set of broadening and shift parameters was calculated based on sophisticated extrapolation of high-quality measured data. The line lists, which follow HITRAN formalism, are provided as supplementary material.« less
Authors:
; ;  [1] ; ;  [2] ; ;  [3] ;  [4]
  1. Harvard-Smithsonian Center for Astrophysics, Atomic and Molecular Physics Division, Cambridge, MA 02138 (United States)
  2. Hefei National Laboratory for Sciences at Microscale, University of Science and Technology of China, 230026 Hefei (China)
  3. Laboratoire Interdisciplinaire de Physique, CNRS UMR 5588, Université Joseph Fourier de Grenoble, B.P. 87, F-38402 Saint-Martin-d'Hères Cedex (France)
  4. The Institute of Problems of Chemical Physics, Russian Academy of Science, Prospect Akademika Semenova 1, 142432 Chernogolovka (Russian Federation)
Publication Date:
OSTI Identifier:
22340106
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal, Supplement Series; Journal Volume: 216; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; CARBON 12; CARBON 13; CARBON 14; CARBON DIOXIDE; CARBON MONOXIDE; CATALOGS; DIPOLE MOMENTS; EQUILIBRIUM; EXTRAPOLATION; GROUND STATES; HYDROGEN; MATRIX ELEMENTS; MOLECULES; OXYGEN 16; OXYGEN 17; OXYGEN 18; PLANETS; SPECTROSCOPY; VIBRATIONAL STATES; WAVE FUNCTIONS