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J. J. McClelland; M. Fink

doi:10.1103/PhysRevLett.54.2218

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Electron Correlation and Binding Effects in Measured Electron-Scattering Cross Sections of C $O_{2}$

J. J. McClelland and M. Fink

Department of Physics and Center for Structural Studies, University of Texas at Austin, Austin, Texas 78712

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Phys. Rev. Lett. 54, 2218 – Published 20 May, 1985

DOI: https://doi.org/10.1103/PhysRevLett.54.2218

Abstract

Differential elastic high-energy electron-scattering cross sections for C $O_{2}$ have been measured and, with use of earlier total results, inelastic cross sections were derived. A comparison with the independent-atom model, molecular Hartree-Fock, and configuration-interaction calculations reveals the importance of the electron correlation for a first-order density property (elastic scattering) and a second-order one (inelastic scattering). Integral quantities such as the potential-energy differences $Δ V_{ee} (exchange)$ and $Δ V_{ne} + Δ V_{ee} (Coulomb)$ are determined. In addition, the first precise molecular structure of a molecule has been derived from only elastic data.

References (20)

A. J. Thakkar and V. H. Smith, Phys. Rev. A 15, 1 (1977)
W. Kolos, H. J. Monkhorst, and K. Szalewicz, J. Chem. Phys. 77, 1323 (1983)
E. M. A. Peixoto, C. F. Bunge, and R. A. Bonham, Phys. Rev. 181, 322 (1969)
Y Sasaki, S. Konaka, T. Iijima, and M. Kimura, Int. J. Quantum Chem. 21, 475 (1982)
M. Breitenstein, A. Endesfelder, H. Meyer, A. Schweig, and W. Zittlau, Chem. Phys. Lett. 97, 403 (1983)
M. Breitenstein, A. Endesfelder, H. Meyer, and A. Schweig, Chem. Phys. Lett. 108, 430 (1984)
P. Pulay, R. Mawhorter, D. A. Kohl, and M. Fink, J. Chem. Phys. 79, 185 (1983)
M. Fink, P. G. Moore, and D. Gregory, J. Chem. Phys. 71, 5227 (1979)
D. A. Kohl, P. Pulay, and M. Fink, Theor. Chem. (to be published)
M. Breitenstein, R. J. Mawhorter, H. Meyer, and A. Schweig, Phys. Rev. Lett. 53, 2398 (1984)
H. F. Wellenstein, J. Appl. Phys. 44, 3668 (1973)
J. J. McClelland and M. Fink, Phys. Rev. A 31, 1328 (1985)
B. Miller and M. Fink, J. Mol. Struct. 48, 363 (1978)
K. Kuchitsu, Bull. Chem. Soc. Jpn. 40, 505 (1967)
S. Xie, M. Fink, and D. A. Kohl, J. Chem. Phys. 81, 1940 (1984)
R. A. Bonham and M. Fink, High Energy Electron Diffraction (Van Nostrand Reinhold, New York, 1974)
M. Naon and M. Cornille, J. Phys. B 5, 1965 (1972)
M. Fink and C. W. Schmiedekamp, J. Chem. Phys. 71, 5243 (1979)
C. Tavard, D. Nicolas, and M. Rouault, J. Chem. Phys. 64, 540 (1967)
A. Duguet, Ph.D. thesis, Université de Paris-Sud, 1981 (unpublished)

[c1] A. J. Thakkar and V. H. Smith, Phys. Rev. A 15, 1 (1977)

[c2] W. Kolos, H. J. Monkhorst, and K. Szalewicz, J. Chem. Phys. 77, 1323 (1983)

[c3] E. M. A. Peixoto, C. F. Bunge, and R. A. Bonham, Phys. Rev. 181, 322 (1969)

[c4] Y Sasaki, S. Konaka, T. Iijima, and M. Kimura, Int. J. Quantum Chem. 21, 475 (1982)

[c5] M. Breitenstein, A. Endesfelder, H. Meyer, A. Schweig, and W. Zittlau, Chem. Phys. Lett. 97, 403 (1983)

[c6] M. Breitenstein, A. Endesfelder, H. Meyer, and A. Schweig, Chem. Phys. Lett. 108, 430 (1984)

[c7] P. Pulay, R. Mawhorter, D. A. Kohl, and M. Fink, J. Chem. Phys. 79, 185 (1983)

[c8] M. Fink, P. G. Moore, and D. Gregory, J. Chem. Phys. 71, 5227 (1979)

[c9] D. A. Kohl, P. Pulay, and M. Fink, Theor. Chem. (to be published)

[c10] M. Breitenstein, R. J. Mawhorter, H. Meyer, and A. Schweig, Phys. Rev. Lett. 53, 2398 (1984)

[c11] H. F. Wellenstein, J. Appl. Phys. 44, 3668 (1973)

[c12] J. J. McClelland and M. Fink, Phys. Rev. A 31, 1328 (1985)

[c13] B. Miller and M. Fink, J. Mol. Struct. 48, 363 (1978)

[c14] K. Kuchitsu, Bull. Chem. Soc. Jpn. 40, 505 (1967)

[c15] S. Xie, M. Fink, and D. A. Kohl, J. Chem. Phys. 81, 1940 (1984)

[c16] R. A. Bonham and M. Fink, High Energy Electron Diffraction (Van Nostrand Reinhold, New York, 1974)

[c17] M. Naon and M. Cornille, J. Phys. B 5, 1965 (1972)

[c18] M. Fink and C. W. Schmiedekamp, J. Chem. Phys. 71, 5243 (1979)

[c19] C. Tavard, D. Nicolas, and M. Rouault, J. Chem. Phys. 64, 540 (1967)

[c20] A. Duguet, Ph.D. thesis, Université de Paris-Sud, 1981 (unpublished)

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Electron Correlation and Binding Effects in Measured Electron-Scattering Cross Sections of C $O_{2}$

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Electron Correlation and Binding Effects in Measured Electron-Scattering Cross Sections of CO2

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References (20)

Electron Correlation and Binding Effects in Measured Electron-Scattering Cross Sections of C $O_{2}$