Calculation of two-center nuclear attraction integrals of Slater type orbitals with noninteger principal quantum numbers using Guseinov鈥檚 one-center expansion formulas and L枚wdin-伪 radial function

详细信息	查看全文 | 推荐本文 |

• 作者：Bahtiyar A. Mamedov ; ^{bamamedov@yahoo.com} ; Ebru Ç ; opuro臒lu ^{ebrucopuroglu@gmail.com}
• 关键词：Slater type orbitals ; Noninteger principal quantum numbers ; Guseinov 唯伪-exponential type orbitals ; Nuclear attraction integrals ; Gamma functions
• 刊名：Applied Mathematics and Computation
• 出版年：2012
• 期刊代码：7_00963003
• 类别：cp
• 出版时间：1 April, 2012
• 卷：218
• 期：15
• 页码：7893-7897
• 文件大小：203 K

摘要

In this work, by the use of Guseinov鈥檚 one-center expansion formulas and L枚wdin-伪 radial function, the series expansion relations in molecular coordinate system are established for the two-center nuclear attraction integrals of noninteger n^{鈭?/sup> Slater type orbitals in terms of basic two-center nuclear attraction integrals over integer n Slater functions. The L枚wdin 伪-radial function convoluted with the Guseinov鈥檚 one-center expansion formulas is one of the most important ingredients for accurate and efficient implementation of electronic structure calculation methods regardless of Hartree-Fock-Roothaan (HFR) method. The proposed algorithm shows better performance in arbitrary quantum numbers, screening constants and location of orbitals leading to significantly reduced run times.}