Guseinov I I, Mamedov B A
Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Canakkale, Turkey.
J Chem Phys. 2004 Jul 22;121(4):1649-54. doi: 10.1063/1.1766011.
Multicenter integrals over noninteger n Slater type orbitals with integer and noninteger values of indices u of screened Coulomb type potentials, f(u)(eta,r)=r(u-1)e(-etar), and their first and second derivatives with respect to Cartesian coordinates of the nuclei of a molecule are described. Using complete orthonormal sets of Psi(alpha) exponential type orbitals and rotation transformation of two-center overlap integrals, these integrals are expressed through the noncentral potential functions depending on the molecular auxiliary functions A(k) and B(k). The series expansion formulas derived for molecular integrals of screened Coulomb potentials and their derivatives are especially useful for the computation of multicenter electronic attraction, electric field, and electric field gradient integrals. The convergence of series is tested for arbitrary values of parameters of potentials and orbitals.
描述了对于具有屏蔽库仑型势(f(u)(\eta,r)=r^{(u - 1)}e^{(-\eta r)})的非整数(n)斯莱特型轨道，其指数(u)取整数和非整数值时的多中心积分，以及它们关于分子原子核笛卡尔坐标的一阶和二阶导数。利用(\Psi(\alpha))指数型轨道的完全正交归一集和双中心重叠积分的旋转变换，这些积分通过依赖于分子辅助函数(A(k))和(B(k))的非中心势函数来表示。为屏蔽库仑势及其导数的分子积分推导的级数展开公式对于多中心电子吸引、电场和电场梯度积分的计算特别有用。针对势和轨道参数的任意值测试了级数的收敛性。
