Theoretical study of C2 and C2
-

Michel Dupuis; B. Liu

Theoretical study of C2 and C2 -

Michel Dupuis, B. Liu

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

45 Citations (Scopus)

Abstract

Potential energy curves of the ground states of C₂(X ¹Σ_g ⁺) and C₂ ^-(X²Σ_g ⁺) 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 language	English
Pages (from-to)	337-342
Number of pages	6
Journal	Journal of Chemical Physics
Volume	73
Issue number	1
Publication status	Published - 1980

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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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.",

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AU - Dupuis, Michel

AU - Liu, B.

PY - 1980

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N2 - 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.

AB - 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.

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