在分子坐标系中,对计算任意原子轨道上的双中心重叠积分时所产生的复旋转角函数和实旋转角函数建立了新的组合公式。这些公式在研究各种量子力学问题时,无论是在理论上还是在实际计算中,对于原子、分子、原子核和固体,当采用整数和非整数n复原子轨道和实原子轨道基组时,都是有用的。这项工作提出了我们以前的文件(I. I. Guseinov,Phys.Rev.A,32(1985)1864)。
英文摘要:
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can be useful in the study of different quantum mechanical problems in both the theory and practice of calculations dealing with atoms, molecules, nuclei and solids when the integer and noninteger n complex and real atomic orbitals basis sets are emploed. This work presented the development of our previous paper (I.I. Guseinov, Phys. Rev. A, 32 (1985) 1864).
Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
Expansion formulae for one- and two-center charge densities over complete orthonormal sets of exponential type orbitals and their use in evaluation of multicenter-multielectron integrals
Comment to "Comment on 'Unified treatment for the evaluation of arbitrary multielectron multicenter molecular integrals over Slater-type orbitals with noninteger principal quantum numbers'"
Comment on Unified treatment for the evaluation of arbitrary multielectron multicenter molecular integrals over Slater-type orbitals with noninteger principal quantum numbers
Ozdogan(Int. J. Quantum Chem.,92(2003)419)公开了用于评估Slater型轨道(STO)上的多电子多中心分子积分的公式。它表明,在这项工作中提出的公式不是原来的,它们可以很容易地推导出一个简单的代数从我们发表的论文(I.I.Guseinov,J.Mol.结构。(Theochem),417(1997)117; J.Mol.Struct.(Theochem),593(2002)65; I.I.Guseinov,B.A.Mamedov,F.Oner,S.Huseyin,J.Mol.Struct.(Theochem),545(2001)265; I.I.Guseinov,B.A.Mamedov,J.Mol.Model.,8(2002)272; Theor.Chem.Acc.,108(2002)21)。
Comment on Unified treatment for two-center one-electron molecular integrals over Slater-type orbitals with integer and noninteger principal quantum numbers
Ozdogan(Z. Naturforsch,59 a(2004)743)发表了计算整数和非整数Slater型轨道上的双中心重叠和核吸引积分的公式。这篇文章的目的是指出Guseinov等人(J.Mol.Model.,8(2002)272)中所述。正如我们在我们的评论(Int.J.Quantum Chem.,91(2003)62),在椭圆坐标中的两个归一化关联勒让德函数的乘积的展开公式和由Ozdogan提出的展开系数是从使用我们的论文中给出的一般公式(I. I. Guseinov,J.Phys.,B,3(1970)1399; Phys.Rev.,A,32(1985)1864; J.Mol.Struct(Theochem),336(1995)17)。应该注意的是,Ozdogan发表的结果是关于使用公式来评估他的其他论文中提出的多中心积分,这些论文也是从文献中获得的(参见,例如,C.C.J. Roothaan,J.Chem.Phys.,19(1951)1445; A.Lofthus,Mol.物理、5(1962)105)和我们的文章通过改变求和指数(参见评注:I. I. Guseinov,Commun.Theor.Phys.,38(2002)256; Int.J.Quantum Chem.,91(2003)62; J.Math.Chem.,36(2004)123; J.Chin.Chem.…
Combined theory of two- and four- component complete orthonormal sets of spinor wave functions and Slater type spinor orbitals in position, momentum and four-dimensional spaces
Combined theory of complete orthonormal sets of quasirelativistic and relativistic sets of wave functions, and Slater orbitals of spin -1/2 particles in position, momentum and four dimensional spaces