Bulletin of the Korean Chemical Society

  • 제30권7호
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  • Pages.1539-1542
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  • 2009
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Evaluation of Multicenter Multielectron Integrals Using One-range Addition Theorems in Terms of STOs for STOs and Coulomb-Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices

  • Guseinov, I. I. (Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University)
  • 발행 : 2009.07.20
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초록

Using one-range addition theorems for Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials (CIPs) introduced by the author, the series expansion formulae are derived for the multicenter multielectron integrals. The expansion coefficients occurring in these relations are presented through the overlap integrals of two STOs. The convergence of series expansion relations is tested by calculating concrete cases. The accuracy of the results is quite high for quantum number, screening constants and location of orbitals. The final results are especially useful in the calculation of multielectron properties for atoms and molecules when Hartree-Fock-Roothaan (HFR) and explicitly correlated methods are employed.

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참고문헌

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피인용 문헌

  1. Analytical evaluation of Coulomb potential generated by multielectron molecule at arbitrary positions in space using one-range addition theorems of Slater type orbitals vol.17, pp.12, 2011, https://doi.org/10.1007/s00894-011-1027-2
  2. On the mathematical nature of Guseinov’s rearranged one-range addition theorems for Slater-type functions vol.50, pp.1, 2012, https://doi.org/10.1007/s10910-011-9914-4
  3. Israfil I. Guseinov: A pioneer of the quantum theory of atomic, molecular, and nuclear systems* vol.114, pp.5, 2013, https://doi.org/10.1002/qua.24574
  4. Use of Coulomb-Yukawa Like Correlated Interaction Potentials of Integer and Noninteger Indices and One-range Addition Theorems for Ψα-ETO in Evaluation of Potential of Electri vol.30, pp.11, 2009, https://doi.org/10.5012/bkcs.2009.30.11.2617