Application of combined open shell Hartree–Fook–Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals

被引：0

作者：

I. I. Guseinov

B. A. Mamedov

Z. Andıç

机构：

[1] Onsekiz Mart University,Department of Physics, Faculty of Arts and Sciences

[2] Gaziosmanpaşa University,Department of Physics, Faculty of Arts and Sciences

来源：

Journal of Mathematical Chemistry | 2010年 / 47卷

关键词：

Open shells; Slater type orbitals; Unsymmetrical and symmetrical one-range addition theorems; Combined Hartree–Fock–Roothaan theory;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

We study the efficiency of symmetrical one-range addition theorems for Slater type orbitals which are used in the calculation of multicenter integrals arising in the combined open shell Hartree–Fook–Roothaan equations for molecules. As an example of application, the calculations are performed for the ground state of electronic configuration of molecules NH3 and CH2 that have the closed and open shells, respectively. The results of computer calculations for the orbital and total energies (in a.u.), and linear combination coefficients for symmetrical molecular orbitals are presented.

引用

页码：295 / 304

页数：9

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