Multiple-scattering method in the theory of photoelectron and absorption spectra polyatomic systems

Conclusion Within the framework of the –'muffin-tin–' approximation the LS equations reduce to a system of linear algebraic equations of type (8), the order of which increases with increasing number of atoms in the system. In this paper the solution of this system of equations for the whole system is replaced by the solution of systems of equations of lower order (9) and (10) for isolated clusters. This advantage is in general fictitious owing to the weak convergence of the solution of Eqs. (20) and (21) with respect to L. However, for highly-symmetrical clusters the series in L converges and the proposed method greatly reduces the computing work. The advantages of the method are most clearly seen in the high-energy limit (23) and (27), in which the dependence on L vanishes.Institute of Inorganic Chemistry, Academy of Sciences of the USSR, Siberian Branch. Translated from Zhurnal Strukturnoi Khimii, Vol. 17, No. 1, pp. 22–28, January–February, 1976.