Abstract
Convenient formulas are derived for molecular two-center Coulomb, hybrid and three- and four-center electron-repulsion integrals by use of the Neumann expansion for the inverse distance 1 in the elliptical coordinates which occur in linear-combination-of-r12 atomic orbitals calculations with Slater-type orbitals (STD’s). The final results are expressed in terms of the well-known auxiliary functions qk(P,μ). The convergence of the series is tested by calculating concrete cases.
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References
Barnett, M.P. and Coulson, C.A.: 1951, Phil. Trans. R. Soc. London Ser. A 243, p. 221.
Harris, F.E. and Michels, H.H.: 1965, J. Chem. Phys. 43, p.165; 1966, 45, p. 116.
Sharma, R.R.: 1976, Phys. Rev. A 13, p. 517.
Shavitt, I. and Karplus, M.: 1965, J. Chem. Phys. 43, p. 398.
Bolotin, A.B. and Shugurov, V.K.: 1963, Zh. Vychisl. Mat. Mat. Fiz. 3, p. 560.
Rakauskas, R. and Bolotin, A.: 1965, Leit. Fiz. Rinkinys 5, p. 305.
Bolotin, A.B. and Rakauskas, R.: 1965, Liet. Fiz. Rinkinys 5, p. 473.
Rakauskas, R., Poshunaite, H.P. and Bolotin, A.B.: 1968, Liet. Fiz. Rinkinys 8, p. 107.
Silverstone, H.J.: 1968, J. Chem. Phys. 48, pp. 4098, 4106.
Kay, K.G. and Silverstone, H.J.: 1969, J. Chem. Phys. 51, p. 4287.
Filter, E. and Steinborn, E.O.: 1978, Phys. Rev. A 18, p.1.
Steinborn, E.O. and Filter, E.: 1980, Int. J. Quantum Chem. 18, p. 219.
Guseinov, I.I.: 1977, J. Chem. Phys. 67, p. 3837.
Guseinov, I.I.: 1978, J. Chem. Phys. 69, p. 4990.
Guseinov, I.I.: 1980, Phys. Rev. A 22, p. 369.
Guseinov, I.I.: (in press), J. Chem. Phys.
Guseinov, I.I.: 1976, J. Chem. Phys. 65, pp. 4718, 4722.
Hurley, A.C.: 1960, Revs. Modern Phys. 32, p. 400.
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© 1982 D. Reidel Publishing Company, Dordrecht, Holland
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Guseinov, I.I. (1982). Use of the Neumann Expansion in Evaluation of Multicenter Electron-Repulsion Integrals for Slater-Type Orbitals. In: Weatherford, C.A., Jones, H.W. (eds) ETO Multicenter Molecular Integrals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7921-5_16
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DOI: https://doi.org/10.1007/978-94-009-7921-5_16
Publisher Name: Springer, Dordrecht
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