Use of the translation transformation for slater functions in calculating multicenter integrals

Guseinov, I. I.; Imamov, É. M.; Pashaev, F. G.; Sadykhov, F.S.

doi:10.1007/bf00773278

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Calculation and Computer Calculation1

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2018

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“…By calculating 1 𝑟 𝒳 𝑛𝑙𝑚 and ∇ 2 𝒳 𝑛𝑙𝑚 expressions, these integrals are expressed with one-and two-center overlap integrals over Slater type atomic orbitals. At work, analytical expressions of overlap integrals obtained from [6,2] are used. 𝐽 𝑝𝑞𝑟𝑠 quantities included in 𝑉 ̅ 𝑒−𝑒 are one-center, and two-center two-electronics Coulomb, hybrid, and exchange integrals with Slater atomic orbitals, In order to calculate twocenter, two-electronic integrals, translation formula [3] of Slater atomic orbitals are used.…”

Section: Calculation and Computer Calculationmentioning

confidence: 99%

Calculation of potential energy of molecules and kinetic energy of electrons on Slater functions basis

Mohammed

2018

Univ. Aden J. Nat. and Appl. Sc.

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In this work, common analytical expression for potential energies of molecules (interaction energy between electrons and nuclear, and between electrons), and kinetic energies of electrons have been obtained. As basis functions Slater , Atomic Orbitals have been used. By applying Hartree-Fock-Roothaan method, calculations for some two atomic molecules with closed and open electronic shells have been carried out. The accuracy of the calculations have been checked by virial theorem.

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Section: Calculation and Computer Calculationmentioning

confidence: 99%

Calculation of potential energy of molecules and kinetic energy of electrons on Slater functions basis

Mohammed

2018

Univ. Aden J. Nat. and Appl. Sc.

View full text Add to dashboard Cite

show abstract

Use of the translation transformation for slater functions in calculating multicenter integrals

Cited by 1 publication

References 5 publications

Calculation of potential energy of molecules and kinetic energy of electrons on Slater functions basis

Calculation of potential energy of molecules and kinetic energy of electrons on Slater functions basis

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