โ Scribed by Miyabi Hiyama; Hiroki Nakamura
No coin nor oath required. For personal study only.
Short range portions of two-center Coulomb functions at positive energies are decisive to evaluate the various wansition matrix elements between ionization continua and bound states. A method to represent them in terms of Gaussian functions is developed here. This enables us to effectively utilize a conventional quantum chemical CI code to evaluate the ekctmnic transition matrix elements describing the ionization processes of diatomic molecules. ~)
๐ SIMILAR VOLUMES
An expansion is derived for the regular (power series) part of the Coulomb function, \(G_{0}(\eta, \rho)\), in terms of Whittaker functions, which are closely related to the regular Coulomb functions \(F_{1}(n, \rho)\). The expansion coefficients are given as a sum of three terms; each of the terms
A method is described for evaluating multicenter integrals over contrscted gaussim-trye orbit& by Use of gaussian expansion Of orbital products. The expansions are determined by the method of nonlinear least swares with constraints. There ia no restriction tipon the symmetry of the orbital product