Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Löwdin α-radial and Guseinov rotation–angular functions

Мамедов, Б. А.; Koç, Hüseyin

doi:10.1007/s10910-007-9313-z

Cited by 5 publications

(3 citation statements)

References 24 publications

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“…(8) As can be seen from Figs. 1 and 2, the convergence for given α is satisfactory for arbitrary values of internuclear distances R. Greater accuracy is attainable by the use of more terms of expansions (8). The convolution between Guseinov's one-center expansion formulae and Löwdin α radial function to accurate calculations of the two-center overlap integrals with NISTOs in molecular coordinate system is reported for the first time in the literature.…”

Section: Numerical Results and Discussionmentioning

confidence: 82%

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Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers

Мамедов

Çopuroğlu

2011

Acta Phys. Pol. A

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An efficient calculation algorithm is presented for two-center overlap integrals over noninteger n * Slater type orbitals in molecular coordinate system based on the use of Guseinov's one-center expansion formulae and Löwdin α radial function. These integrals are expressed in terms of overlap integrals of integer n Slater type orbitals. The analytical formulae offer the advantage of direct and efficient calculation of the two-center overlap integrals over noninteger n * Slater type orbitals without the use of numerical methods. Several numerical results obtained are presented to demonstrate the improvements in convergence rates.PACS: 31 15.-p, 31 15.ae

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Section: Numerical Results and Discussionmentioning

confidence: 82%

“…Formulae for one-electron two--center molecular integrals over STOs have been introduced in Refs. [8,9] which are used in calculation of integer principal quantum numbers.…”

Section: Introductionmentioning

confidence: 99%

Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers

Мамедов

Çopuroğlu

2011

Acta Phys. Pol. A

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“…27 (see Ref. 28 for describing the efficiency and applicability of rotation coefficients T λ ). It is well known that the two‐center one‐electron molecular integrals can be conveniently evaluated in lined‐up coordinate systems using ellipsoidal coordinates 29–32.…”

Section: Definitions and Basic Formulasmentioning

confidence: 99%

Evaluation of one‐electron molecular integrals over complete orthonormal sets of Ψ^α ‐ETO using auxiliary functions

Guseinov

Şahin

2009

Int J of Quantum Chemistry

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By the use of expansion and one-range addition theorems, the oneelectron molecular integrals over complete orthonormal sets of ⌿ ␣ -exponential type orbitals arising in Hartree-Fock-Roothaan equations for molecules are evaluated. These integrals are expressed through the auxiliary functions in ellipsoidal coordinates. The comparison is made using Slater-, Coulomb-Sturmian-, and Lambda-type basis functions. Computation results are in good agreement with those obtained in the literature. The relationships obtained are valid for the arbitrary quantum numbers, screening constants, and location of orbitals.

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Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

Мамедов

Çopuroğlu

2009

J Math Chem

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Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Löwdin α-radial and Guseinov rotation–angular functions

Cited by 5 publications

References 24 publications

Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers

Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers

Evaluation of one‐electron molecular integrals over complete orthonormal sets of Ψ^α ‐ETO using auxiliary functions

Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

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Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Löwdin α-radial and Guseinov rotation–angular functions

Cited by 5 publications

References 24 publications

Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers

Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers

Evaluation of one‐electron molecular integrals over complete orthonormal sets of Ψα ‐ETO using auxiliary functions

Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

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Evaluation of one‐electron molecular integrals over complete orthonormal sets of Ψ^α ‐ETO using auxiliary functions