Collect. Czech. Chem. Commun. 1989, 54, 1209-1218

The potential energy surface for the C3 molecule determined from experimental data. Evidence for a bent equilibrium structure

Per Jensen

Physikalisch-Chemisches Institut, Justus-Liebig-Universitat Giessen, D-6300 Giessen, BRD and Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, D-8046 Garching bei München, BRD


The Morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules (Jensen P.: J. Mol. Spectrosc. 128, 478 (1988)) has been used to refine the potential energy function for the X1*Sg+ electronic ground state of C3 by fitting to experimental data. In accordance with previous ab initio calculations by Kraemer W. P., Bunker P. R., and Yoshimine M. (J. Mol. Spectrosc. 107, 191 (1984)), C3 is found to have a bent equilibrium structure. The MORBID calculation reported here yields a barrier to linearity of 16.5(3.6) cm-1 and an equilibrium bond angle of 162.5° (1.0°) with one standard error given in parentheses.