Theoretical study of C2 and C2−
- 1 July 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 73 (1) , 337-342
- https://doi.org/10.1063/1.439879
Abstract
Potential energy curves of the ground states of C2(X 1Σg+) and C2−(X 2Σg+) have been calculated using SCF, MCSCF, and CI methods. Close agreement with experimental dissociation energies, bond lengths, and spectroscopic constants is obtained by a CI calculation including all single and double excitations from the restricted Hartree–Fock configuration, with corrections for the quadrupole excitations estimated by a formula due to Davidson. The restricted Hartree–Fock method overestimates the electron affinity of C2, giving a value 4.33±0.02 eV to be compared with the experimental value of 3.54±0.05 eV. The effect of higher excitations on calculated electron affinity has been investigated, and some general conclusions regarding the computation of molecular electron affinity have been drawn.Keywords
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