Analytical functions for the ground state potential surfaces of C3 (X 1 Σ g+) and HCN (X 1 Σ +)

Carter, S., Mills, I. and Murrell, J. N. (1980) Analytical functions for the ground state potential surfaces of C3 (X 1 Σ g+) and HCN (X 1 Σ +). Journal of Molecular Spectroscopy, 81 (1). pp. 110-121. ISSN 0022-2852 doi: 10.1016/0022-2852(80)90332-X

Abstract/Summary

Analytic functions have been obtained to represent the potential energy surfaces of C3 and HCN in their ground electronic states. These functions closely reproduce the available data on the energy, geometry, and force constants in all stable conformations, as well as data on the various dissociation products, and ab initio calculations of the energy at other conformations. The form of the resulting surfaces are portrayed in various ways and discussed briefly.