Abstract
A method is described which allows to approximate with a few parameters the Coulomb and exchange integrals employed in valence-electron-only SCF calculations. The necessary parameters for atoms from Li to Ar are given. Very good transferability from atomic to molecular systems and near coincidence with all-electron calculations are found for LiH, HF and HC1 molecules. Extension to other atoms is in progress.
Similar content being viewed by others
References
Hellmann, H.: J. Chem. Phys. 3, 61 (1935)
Gombas, P.: Z. Phys. 94, 473 (1935)
Fock, V., Wesselov, W., Petraschen, M.: Zh. Eksp. Teor. Fiz. 10, 723 (1940)
Phillips, J. C., Kleinman, L.: Phys. Rev. 116, 287 (1959)
Weeks, J. D., Hazi, A., Rice, S. A.: Adv. Chem. Phys. 16, 283 (1969)
McWeeny, R.: Preprint N. 59, Quantum Chemistry Group, Uppsala University (1961)
Ohrn, Y., McWeeny, R.: Preprint N. 60, Quantum Chemistry Group, Uppsala University (1961); Arkiv Physik 31, 761 (1966)
Kleiner, M., McWeeny, R.: Chem. Phys. Letters 19, 476 (1973)
Melius, C. F., Goddard, W. A. III: Phys. Rev. A 10, 1528 (1974)
Kahn, L. R., Baybutt, P., Truhlar, D. G.: J. Chem. Phys. 65, 3826 (1976)
Topiol, S., Moskowitz, J. W., Melius, C. F.: J. Chem. Phys. 70, 3008 (1979); J. Chem. Phys. 68, 2364 (1978)
Durand, P., Barthelat, J. C.: Theoret. Chim. Acta (Berl.) 38, 283 (1975)
Barthelat, J. C. Durand, P., Serafini, A.: Mol. Phys. 33, 159 (1977)
Dixon, R. N., Tasker, P. W., Balint-Kurti, G. G.: Mol. Phys. 34, 1455 (1977); Mol. Phys. 32, 1651 (1976)
Dixon, R. N., Robertson, I. L.: Mol. Phys. 37, 1223 (1979)
Bonifacic, V., Huzinaga, S.: J. Chem. Phys. 60, 2779 (1974); J. Chem. Phys. 62, 1507 (1975)
Sakai, Y.: J. Chem. Phys. 75, 1303 (1981)
Hojer, G., Chung, J.: Int. J. Quantum. Chem. 14, 623 (1978)
Salvetti, O.: to be published
Golebiewsky, A., Mrozek, J.: Int. J. Quantum. Chem. 7, 623, 1021 (1973)
Huzinaga, S.: Approximate atomic functions. Division of Theoretical Chemistry, Dept. of Chemistry, Canada: University of Alberta 1971
Rosen, B.: International tables of selected constants. Vol. 17, Spectroscopic data relative to diatomic molecules. Oxford: Pergamon 1970
Dunning, T. H. Jr.: J. Chem. Phys. 53, 2823 (1970); J. Chem. Phys. 55, 716, 3958 (1971); Chem. Phys. Letters 7, 423 (1970)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Montagnani, R., Salvetti, O. Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms Li through Ar. Theoret. Chim. Acta 64, 371–381 (1984). https://doi.org/10.1007/BF00548947
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00548947