Theoretical study of C2 and C2 -

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Abstract

Potential energy curves of the ground states of C2(X 1Σg +) and C2 -(X2Σg +) 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.

Original languageEnglish
Pages (from-to)337-342
Number of pages6
JournalJournal of Chemical Physics
Volume73
Issue number1
Publication statusPublished - 1980

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Electron affinity
electron affinity
excitation
Bond length
Potential energy
Ground state
self consistent fields
quadrupoles
potential energy
dissociation
ground state
curves
configurations
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical study of C2 and C2 - . / Dupuis, Michel; Liu, B.

In: Journal of Chemical Physics, Vol. 73, No. 1, 1980, p. 337-342.

Research output: Contribution to journalArticle

Dupuis, M & Liu, B 1980, 'Theoretical study of C2 and C2 - ', Journal of Chemical Physics, vol. 73, no. 1, pp. 337-342.
Dupuis, Michel ; Liu, B. / Theoretical study of C2 and C2 - . In: Journal of Chemical Physics. 1980 ; Vol. 73, No. 1. pp. 337-342.
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