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arXiv 1011.0617physics.chem-ph
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任意原子轨道上双中心重叠积分的复数和实旋转角函数的统一处理

Unified treatment of complex and real rotation-angular functions for two-center overlap integrals over arbitrary atomic orbitals

I. I. Guseinov

摘要:

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).

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