Astronomy and Astrophysics – Astronomy
Scientific paper
Nov 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mwac.meet..p11l&link_type=abstract
"Midwest Astrochemistry Meeting 2010, held 5-6 November at the University of Illinois at Urbana-Champaign. http://midwest.astroc
Astronomy and Astrophysics
Astronomy
Scientific paper
Rotational lines of AlCl were discovered in 1987 by Cernicharo et al. in IRC +10216. Since that time, experimentalists have confirmed the A1Π - X1Σ+ and a3Π - X1Σ+ electronic transitions of AlCl. We have shown with high level ab initio calculations that the excited A1Π and a3Π states exhibit recoupled pair bonding, where the 3s2 pair of electrons on Al is decoupled and then recoupled with the singly occupied orbital of Cl to form the bond. With these high level calculations we can reproduce the available experimental spectroscopic parameters such as Te, ωe, Be and re to high accuracy. In addition, our accurate predictions of dipole moments will allow us to accurately reproduce experimental electronic transition probabilities as well as the strength of rotational transitions.
Dunning Thom H. Jr.
Leiding Jeff
Woon David E.
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