Slater型轨道上三中心核引力积分计算的新进展
New development in evaluation of three-center nuclear attraction integrals over Slater type orbitals
摘要：
本文利用由指数型轨道（-ETO）的完全正交规范集得到的三中心核引力积分的单程加法定理，计算了Hartree-Fock-Roothaan（HFR）方程中出现的三中心核引力积分的Slater型轨道，其中.这些积分的调查，以确定最好的级数展开关系的收敛性和准确性。结果表明，最佳值获得。给出了三中心核引力积分关于指数的收敛性。最后的结果通过包含的STO的重叠积分表示。研究了三中心核引力积分的厄米特性质。该算法适用于任意的量子数、量子数、屏蔽常数和轨道位置。通过具体算例验证了级数的收敛性和精度。本文提出的三中心核引力积分理论是我们在前一篇文章中所描述的方法的推广。Guseinov，N. Seckin Gorgun和N.扎伊姆阿成B19（2010）043101-1-043101-5）。
英文摘要：
Three-center nuclear attraction integrals with Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules are evaluated using one-range addition theorems of STOs obtained from the use of complete orthonormal sets of -exponential type orbitals (-ETOs), where . These integrals are investigated for the determination of the best with respect to the convergence and accuracy of series expansion relations. It is shown that the best values are obtained for . The convergence of three-center nuclear attraction integrals with respect to the indices for is presented. The final results are expressed through the overlap integrals of STOs containing . The hermitian properties of three-center nuclear attraction integrals are also investigated. The algorithm described in this work is valid for the arbitrary values of, and quantum numbers, screening constants and location of orbitals. The convergence and accuracy of series are tested by calculating concrete cases. It should be noted that the theory of three-center nuclear attraction integrals presented in this work is the extension of method described in our previous paper for to the case of (I.I. Guseinov, N. Seckin Gorgun and N. Zaim, Chin. Phys. B 19 (2010) 043101-1-043101-5).
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