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

Abstract

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.