A THEORETICAL PREDICTION OF ELECTRONIC TRANSITIONS IN C$_3$
Loading...
Date
2013
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
We have carried out first principle calculations of electronic transitions in C$_3$. Low lying electronic states have linear or near linear minima, and thus are characterized by D$_{\infty v}$ symmetry labels. The ground state has $^1\Sigma^+_g$ symmetry, and can be resonably treated by triatomic bound state codes that assume the Born-Oppenheimer approximation is valid . The lowest excited state has $^1\Pi_u$ symmetry, and explicit coupling between electronic and nuclear angular momentum must be considered: the Renner-Teller effect. We treat this coupling exactly so our results are independent of the choice of coordinates. Furthermore, the $^1\Pi_u$ state is perturbed by the lowest triplet state, and we include this coupling as well.
Description
Author Institution: NASA Ames Research Center, Moffett Field, CA 94035