DOI QR코드

DOI QR Code

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 Electric Field Produced by Molecule

  • Guseinov, I.I. (Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University)
  • 발행 : 2009.11.20

초록

Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of ${\psi}^{\alpha}$‒exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where $\alpha$ = 1, 0, ‒1, ‒2,${\cdots}$. The formulae obtained can be useful for the study of interaction between atomic--molecular systems containing any number of closed and open shells when the ${\psi}^{\alpha}$‒exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations. The final results are valid for the arbitrary values of parameters of correlated interaction potentials and orbitals. As an example of application, the calculations have been performed for the potential energy of interaction between electron and molecule $H_2O$ using combined Hartree-Fock-Roothaan equations suggested by the author.

키워드

참고문헌

  1. Levine, I. N. Quantum Chemistry, 5th Ed.; Prentice Hall: New Jersey, 2000
  2. Latosinska, J. N. Int. J. Quantum Chem. 2003, 91, 284 https://doi.org/10.1002/qua.10451
  3. Faisal, F. H. M. J. Phys. B 1970, 3, 636 https://doi.org/10.1088/0022-3700/3/5/006
  4. Weatherford, C. A.; Jain, B. I. In. J. Quantum Chem. 1980, 14, 493
  5. Guseinov, I. I.; Mursalov, T. M.; Aliyev, B. T. Izvestiya Vuzov, Physics (in Russian), 1985, 3, 52
  6. Mursalov, T. M.; Akhundov, I. S.; Bairamova, D. B. Russian Physics Journal 2005, 48, 200 https://doi.org/10.1007/s11182-005-0106-1
  7. Guseinov, I. I. Int. J. Quantum Chem. 2002, 90, 114 https://doi.org/10.1002/qua.927
  8. Guseinov, I. I. Chin. Phys. Lett. 2008, 25, 4240 https://doi.org/10.1088/0256-307X/25/12/015
  9. Guseinov, I. I. J. Theor. Comput. Chem. 2009, 8, 597 https://doi.org/10.1142/S0219633609004940
  10. Guseinov, I. I. Phys. Rev. A Gen. Phys. 1988, 37, 2314 https://doi.org/10.1103/PhysRevA.37.2314
  11. Guseinov, I. I. J. Theor. Comput. Chem. 2008, 7, 257 https://doi.org/10.1142/S0219633608003691
  12. Guseinov, I. I. J. Math. Chem. 2007, 42, 177 https://doi.org/10.1007/s10910-006-9090-0
  13. Guseinov, I. I. Bull. Korean Chem. Soc. 2009, 30, 1539 https://doi.org/10.5012/bkcs.2009.30.7.1539
  14. Guseinov, I. I. J. Math. Chem. 2005, 38, 489 https://doi.org/10.1007/s10910-004-6902-y
  15. Guseinov, I. I.; Mamedov, B. A. Z. Naturforsch. 2007, 62a, 467

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. Calculation of One-Electron Multicenter Integrals of Slater Type Orbitals and Coulomb–Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices Using Unsymmetrical One-Ra vol.83, pp.9, 2009, https://doi.org/10.1246/bcsj.20100083