Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states
1977; Elsevier BV; Volume: 50; Issue: 2 Linguagem: Inglês
10.1016/0009-2614(77)80197-8
ISSN1873-4448
AutoresJ. Perić-Radić, J. Römelt, Sigrid D. Peyerimhoff, Robert J. Buenker,
Tópico(s)Molecular Spectroscopy and Structure
ResumoAb initio SCF and Cl calculations are reported for the C3 molecule using a basis set of double-zeta plus polarization quality. Potential curves are obtained for the symmetric stretch and bending and antisymmetric stretch vibrational coordinates for the ground and 3σu → l πg3,1Πu excited states of this system in order to calculate the intensity distributions for the associated electronic transitions. The calculated T0 value for the 1Πu ← X̃1 ∑+g transition of 3.03 eV is in quite good agreement with the location of the origin of the 4050 Å (3.06 eV) band system in C3, confirming its previous assignment to this electronic transition; the lifetime of the 1Hu upper state is also obtained in the CI treatment. A value of 2.04 eV is calculated for the corresponding 3Πu ← X̃1 ∑+g origin, which result in turn suggests that the weak feature starting at 2.10 eV (5900 Å) should be assigned thereto.
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