Unified Treatment for Two-Center One-Electron Molecular Integrals Over

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j. chem. phys, phys. rev, molecular integrals, wave functions, overlap integrals, wave function, ground state, ab initio, j. phys. chem, department of physics, quantum chemistry, slater type orbitals, j. quantum chem, j. phys, electronic structure

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							Uniﬁed Treatment for Two-Center One-Electron Molecular Integrals
Over Slater Type Orbitals with Integer and Noninteger Principal
Quantum Numbers
       ¨   g
Telhat Ozdo˘ an
Department of Physics, Education Faculty, Ondokuz Mayis University, 05189 Amasya, Turkey
                           ¨
Reprint requests to Dr. T. O; E-mail: telhatoz@omu.edu.tr

Z. Naturforsch. 59a, 743 – 749 (2004); received June 17, 2004

   A uniﬁed expression has been obtained for two-center one-electron molecular integrals over Slater
type orbitals with integer and noninteger principal quantum numbers by the use of the expansion
formula for the product of two normalized associated Legendre functions. The presented expression
for two-center one-electron molecular integrals contains the expansion coefﬁcients akk and Mulliken
                                                                                    us
integrals An and Bn . The efﬁciency of the presented calculation has been compared with that of other
methods, indicating good convergence and great numerical stability for a wide range of quantum
numbers, orbital exponents and internuclear distances.

Key words: Slater Type Orbitals; Noninteger Principal Quantum Numbers; Overlap Integrals;
           Nuclear Attraction Integrals.

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