Theoretical study of the U.V. spectrum of acetylene
- 10 December 1984
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 53 (5), 1177-1193
- https://doi.org/10.1080/00268978400102931
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-[Xtilde] and [Btilde]-[Xtilde] are found to agree within 0·2 eV of the corresponding values reported experimentally.Keywords
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