• Bulletin of the Korean Chemical Society
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• v.6 no.5
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• pp.264-266
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• 1985

Orthogonalized Slater-type orbitals and Ortho-normalized Slater-type orbitals were derived from the conventional Slater-type orbitals (STO's) by use of the continuous orthonormalizing which is expanded from the Schmidt's orthogonalizing procedure. These orbitals have the merits which STO's have not, such as; they are ortho-normalized each other and have the same numbers of the radial nodes that the real hydrogenlike wave functions do, so that they must be a good basis functions of LCAO MO procedures, i.e., the best approximate representation of SCF method.

• Journal of the Korean Chemical Society
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• v.23 no.3
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• pp.125-131
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• 1979

A method for calculation of two center overlap integrals for a pair of Slater type orbitals was developed by Mulliken et al. In this method the spherical polar coordinates for a pair of Slater type orbitals located at two different points are required to be transformed into a spheroidal coordinate set for calculation of two center overlap integrals. A new method, the expansion method for spherical harmonics, in which Slater type orbitals, located at two different points, are expressed in a common coordinate system has been applied for computation of two center overlap integrals. The new method for computation of two center overlap integrals is required to translate Slater type orbitals centered at two different points into the reference point for computation of two center overlap integrals. This work has been expanded the expansion method for spherical harmonics for computation of two center overlap integrals to $|3s{\g}$, $|5s{\g}$ and $|5s{\g}$. Master formulas for two center overlap integrals are derived for these orbitals, using the general expansion formulas. The numerical values of the two center overlap integrals evaluated for a hypothetical NO molecule are in agreement with those of the previous works.

• Journal of the Korean Chemical Society
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• v.22 no.3
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• pp.117-127
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• 1978

Slater type orbitals, located at two different points A and B, are expressed in a common coordinate system by expanding the spherical harmonics and the radial part of these orbitals in terms of the reference point A. Master formulas for two center overlap integrals are derived, using the general expansion formulas of slater type atomic orbitals. Two center overlap integrals for $CH_4,\;H_2O,\;NH_3,\;C_2H_6\;and\;PH_3$molecules are evaluated, using master formulas for two center overlap integrals. The results are in agreement with those of two center overlap integrals of Mulliken.

• Bulletin of the Korean Chemical Society
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• v.7 no.2
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• pp.99-102
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• 1986

The conventional Gaussian type orbitals (GTO's) were generalized to have a regular form which is similar to the conventional Slater type orbitals (STO's). They were also orthogonalized and orthonormalized to have the same number of radial nodes that the hydrogenic orbitals have.

• Bulletin of the Korean Chemical Society
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• v.30 no.7
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• pp.1539-1542
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• 2009

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.

• Journal of the Korean Chemical Society
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• v.23 no.5
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• pp.296-306
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• 1979

Operator technique has been applied for calculation of the quadrupole moment matrix-elements. Master formulas for the quadrupole moment matrix elements for pairs of Slater type, orbitals are derived, one using the expansion method for spherical harmonics and the other the transformed of the quadrupole moment matrix elements into overlap integrals for Mulliken. The numerical values of the quadrupole moment matrix elements evaluated by two methods are in agreement with each other and the calculated quadrupole moment for the ground state of HCl molecule is also in agreement with that of Nesbet.