Theoretical study of the U.V. Spectrum of acetylene I. Ab initio calculation of singlet electronic states of acetylene by a large-scale CI method

Abstract

Potential curves for trans- and cis-bending and C-C and C-H stretching vibrations in ground and singlet excited states of acetylene of both valence and Rydberg character are calculated using a large-scale MRD-CI approach. The energy surfaces obtained will be used for an interpretation of the U.V. spectrum of acetylene. The computed vertical energies for the lowest two transitions Ã-X and B-X are found to agree within 0-2 eV of the corresponding values reported experimentally. © 1984 Taylor and Francis Group, LLC.