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

43 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

Access to Document

Fingerprint Dive into the research topics of 'Theoretical study of C2 and C2 -'. Together they form a unique fingerprint.

Cite this

Dupuis, M., & Liu, B. (1980). Theoretical study of C2 and C2 - . Journal of Chemical Physics, 73(1), 337-342.

@article{dd210776443e49daab98133a772cc44e,

title = "Theoretical study of C2 and C2 - ",

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.",

author = "Michel Dupuis and B. Liu",

year = "1980",

language = "English",

volume = "73",

pages = "337--342",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "1",

}

TY - JOUR

T1 - Theoretical study of C2 and C2 -

AU - Dupuis, Michel

AU - Liu, B.

PY - 1980

Y1 - 1980

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.

UR - http://www.scopus.com/inward/record.url?scp=0004464339&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0004464339&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0004464339

VL - 73

SP - 337

EP - 342

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -