, Volume 54, Issue 11, pp 1773-1780
Date: 03 Nov 2012

One-range Addition Theorems for Noninteger n Slater Functions using Complete Orthonormal Sets of Exponential Type Orbitals in Standard Convention

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Abstract

By the use of complete orthonormal sets of \({\psi ^{(\alpha^{\ast})}}\) -exponential type orbitals ( \({\psi ^{(\alpha^{\ast})}}\) -ETOs) with integer (for α * = α) and noninteger self-frictional quantum number α *(for α * ≠ α) in standard convention introduced by the author, the one-range addition theorems for \({\chi }\) -noninteger n Slater type orbitals \({(\chi}\) -NISTOs) are established. These orbitals are defined as follows $$\begin{array}{ll}\psi _{nlm}^{(\alpha^*)} (\zeta ,\vec {r}) = \frac{(2\zeta )^{3/2}}{\Gamma (p_l ^* + 1)} \left[{\frac{\Gamma (q_l ^* + )}{(2n)^{\alpha ^*}(n - l - 1)!}} \right]^{1/2}e^{-\frac{x}{2}}x^{l}_1 F_1 ({-[ {n - l - 1}]; p_l ^* + 1; x})S_{lm} (\theta ,\varphi )\\ \chi _{n^*lm} (\zeta ,\vec {r}) = (2\zeta )^{3/2}\left[ {\Gamma(2n^* + 1)}\right]^{{-1}/2}x^{n^*-1}e^{-\frac{x}{2}}S_{lm}(\theta ,\varphi ),\end{array}$$ where \({x=2\zeta r, 0<\zeta <\infty , p_l ^{\ast}=2l+2-\alpha ^{\ast}, q_l ^{\ast}=n+l+1-\alpha ^{\ast}, -\infty <\alpha ^{\ast} <3 , -\infty <\alpha \leq 2,_1 F_1 }\) is the confluent hypergeometric function and \({S_{lm} (\theta ,\varphi )}\) are the complex or real spherical harmonics. The origin of the \({\psi ^{(\alpha ^{\ast})} }\) -ETOs, therefore, of the one-range addition theorems obtained in this work for \({\chi}\) -NISTOs is the self-frictional potential of the field produced by the particle itself. The obtained formulas can be useful especially in the electronic structure calculations of atoms, molecules and solids when Hartree–Fock–Roothan approximation is employed.