用Slater型轨道和类Coulomb-Yukawa关联相互作用势的单程加和定理计算分子间相互作用的potential energy
Evaluation of potential energy of interaction between molecules using one-range addition theorems for Slater type orbitals and Coulomb-Yukawa like correlated interaction potentials
摘要：
利用非整数n Slater型轨道的单程加法定理和作者借助于指数型轨道的完全正交集得到的非整数指数的类Coulomb-Yukawa相关相互作用势，建立了分子产生的势和分子间相互作用势能通过分子核半径矢量的一系列展开式，以及分子轨道的线性组合系数。当采用Hartree-Fock-Roothaan方法和显式关联方法时，所得公式特别适用于研究含有任意数目的闭壳层和开壳层的原子-分子系统之间的相互作用。所得到的关系式适用于任意的轨道指数和屏蔽常数以及相关相互作用势。
英文摘要：
Using one-range addition theorems for noninteger n Slater type orbitals and Coulomb-Yukawa like correlated interaction potentials with noninteger indices obtained by the author with the help of complete orthonormal sets of exponential type orbitals, the series of expansion formulas are established for the potential produced by molecule, and the potential energy of interaction between molecules through the radius vectors of nuclei of molecules, and the linear combination coefficients of molecular orbitals. The formulae obtained are useful especially for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the Hartree-Fock-Roothaan and explicitly correlated methods are employed. The relationships obtained are valid for the arbitrary values of indices and screening constants of orbitals and correlated interaction potentials.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
