Slater轨道上三中心两电子排斥积分的计算
Evaluation of three-center two-electron repulsion integrals over Slater orbitals
摘要：
斯莱特轨道是量子分子计算中的自然基函数。三中心排斥库仑交换积分的斯莱特轨道上的任意轨道指数的分析评估，首先为线性构象的原子中心。这些积分已被表示为三个中心的单电子重叠积分的线性组合，并已使用辅助函数计算的单电子辅助积分。只有一个无限扩展被引入。所得积分使用约25-30项收敛到20位十进制数。混合交换三中心排斥积分将使用这种方法，以及三角构象的中心。
英文摘要：
The Slater orbitals are the natural basis functions in quantum molecular calculations. Three-center repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear conformation of the atomic centers. These integrals have been expressed as a linear combination of three-center one-electron overlap integrals, and those have been calculated using auxiliary functions in terms of one-electron auxiliary integrals. Only one infinite expansion has been introduced. The resulting integral converges to 20 decimal digits using about 25-30 terms. Hybrid-exchange three-center repulsion integrals will be investigated next using this method, as well as triangular conformation of the centers.
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