Comments :

Reference : 1. Slater JC (1960) Quantum theory of atomic structure, vol 2. McGraw-Hill, New York, pp 31–50 2.    more

Reference : 1. Slater JC (1960) Quantum theory of atomic structure, vol 2. McGraw-Hill, New York, pp 31–50 2. Hylleraas EA (1928) Z Phys 48:469–494 3. (a) Hylleraas EA (1929) Z Phys 54:347–366; (b) Hylleraas EA (1930) Z Phys 60:624–636; (c) Hylleraas EA (1930) Z Phys 65:209–216 4. Boys SF (1950) Proc R Soc London Ser A 201:125–145 5. (a) Lwdin PO (1955) Phys Rev 97:1474–1491; (b) Lwdin PO (1960) Rev Mod Phys 32:328–346 6. Szasz L (1962) Phys Rev 126:169–178 7. Sims JS, Hagstrom SA (2002) Int J Quantum Chem 90:1600– 1609 8. James HM, Coolidge AS (1933) J Chem Phys 1:825–837 9. Kolos W, Roothaan CCJ (1960) Rev Mod Phys 32:205–227 10. Kolos W, Wolniewicz L (1964) J Chem Phys 41:3663–3672 11. Lchow A, Kleindienst H (1993) Int J Quantum Chem 45:445– 470 12. King FW (1993) J Chem Phys 99:3622–3628 13. Porras I, King FW (1994) Phys Rev A 49:1637–1645 14. Guseinov II (1998) J Mol Struct (Theochem) 422:75–78 15. Guseinov II (2002) Int J Quantum Chem 90:980–985 16. Guseinov II (2002) Int J Quantum Chem 90:114–118 17. Guseinov II (2003) J Mol Model, in press 18. Guseinov II (1970) J Phys B 3:1399–1412    less

Abstract : By the use of complete orthonormal sets of ya- ETOs (a=1, 0, 1, 2, ...) introduced by the author    more

Abstract : By the use of complete orthonormal sets of ya- ETOs (a=1, 0, 1, 2, ...) introduced by the author, new addition theorems are derived for STOs and arbitrary central and noncentral interaction potentials (CIPs and NCIPs). The expansion coefficients in these addition theorems are expressed through the Gaunt and Gegenbauer coefficients. Using the addition theorems obtained for STOs and potentials, general formulae in terms of three-center overlap integrals are established for the multicenter t-electron integrals of CIPs and NCIPs that arise in the solution of the N-electron atomic and molecular problem (2
t
N) when a Hylleraas approximation in Hartree–Fock–Roothaan theory is employed. With the help of expansion formulae for translation of STOs, the three-center overlap integrals are expressed through the two-center overlap integrals. The formulae obtained are valid for arbitrary quantum numbers, screening constants and location of orbitals.- Slides    less