Other
Scientific paper
May 1978
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1978jqsrt..19..461a&link_type=abstract
Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 19, May 1978, p. 461-466.
Other
13
Carbon Compounds, Electron Transitions, Molecular Energy Levels, Self Consistent Fields, Swan Bands, Astronomical Spectroscopy, Atmospheric Entry, Diatomic Molecules, Dimers, Electron States, Emission Spectra, Hartree-Fock-Slater Method, Shock Tubes, Stellar Spectra
Scientific paper
Large-scale self-consistent-field plus configuration-interaction calculations have been performed for the a 3Pi u and d 3Pi g states of C2. The theoretical potential curves are in good agreement with those found by a Klein-Dunham analysis of measured molecular constants in terms of shape and excitation energy. The sum of the squares of the theoretical transition moments between the states at 2.44 bohr is 4.12 a.u. which agrees with the results of shock tube measurements. The variation in the sum of the squares of the theoretical moments with internuclear separation agrees with the values of Danylewych and Nicholls (1974). Based on the data for C2 and mother molecules, it is suggested that CI calculations using near Hartree-Fock quality Slater basis sets produce highly reliable transition moments.
Arnold James O.
Langhoff Stephen R.
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