Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals

被引:3
作者
Copuroglu, Ebru [1 ]
机构
[1] Gaziosmanpasa Univ, Fac Arts & Sci, Dept Phys, Tokat, Turkey
关键词
EXPONENTIAL-TYPE ORBITALS; RANGE ADDITION THEOREMS; FOCK-ROOTHAAN THEORY; BASIS-SETS; OPERATOR METHOD; OPEN-SHELLS; EFFICIENCY; INCREASE; IMPROVEMENT; RESPECT;
D O I
10.1155/2017/1598951
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We have proposed a newapproach to evaluate self-friction (SF) three-center nuclear attraction integrals over integer and noninteger Slater type orbitals (STOs) by using Guseinov one-range addition theorem in standard convention. A complete orthonormal set of Guseinov psi((alpha)) exponential type orbitals (psi((alpha))-ETOs, alpha = 2,1,0,-1,-2,...) has been used to obtain the analytical expressions. The overlap integrals with noninteger quantum numbers occurring in SF three-center nuclear attraction integrals have been evaluated using Q(ns)(q) auxiliary functions. The accuracy of obtained formulas is satisfactory for arbitrary integer and noninteger principal quantum numbers.
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页数:6
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