By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for th...By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the formulapresented here has been tested under wide changes in molecular parameters and good convergence has been obtainedwith the prior literature.展开更多
In this paper, derivation of analytical expressions for overlap integrals with the same and different screening parameters of Slater type orbitals (STOs) via the Fourier-transform method is presented. Consequently, it...In this paper, derivation of analytical expressions for overlap integrals with the same and different screening parameters of Slater type orbitals (STOs) via the Fourier-transform method is presented. Consequently, it is relatively easy to express the Fourier integral representations of the overlap integrals with same and different screening parameters mentioned as finite sums of Gegenbauer, Gaunt, binomial coefficients, and STOs.展开更多
文摘By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the formulapresented here has been tested under wide changes in molecular parameters and good convergence has been obtainedwith the prior literature.
文摘In this paper, derivation of analytical expressions for overlap integrals with the same and different screening parameters of Slater type orbitals (STOs) via the Fourier-transform method is presented. Consequently, it is relatively easy to express the Fourier integral representations of the overlap integrals with same and different screening parameters mentioned as finite sums of Gegenbauer, Gaunt, binomial coefficients, and STOs.