Method for Treating Long Range Interactions in the Noniterative Integral Equation Formalism. Application to Electron‐Hydrogen Atom Scattering
| Autor: | Dwayne L. Knirk |
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| Rok vydání: | 1972 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 57:4782-4788 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.1678150 |
| Popis: | It is shown that equations furnished by the noniterative integral equation method can be used to construct a procedure for including the effects of long range potential ``tails'' into a calculation in which the potential has been truncated at rN. In particular, sets of integrals which determine the R matrix may be treated as vectors, and a certain matrix Ω applied to these vectors has the effect of ``projecting'' their values at rN over the potential tail to give corrected values. The Ω matrix, actually an infinite series, carries the iterative structure of the scattering equations and hence formally resembles a Born series development of the integrals involved. A two term approximation Ω1 is considered, and explicit expressions derived for a potential of the form Vij=ΣλCijλr−λ−1. This approximation is applied to the long range r−2 and r−3 potential terms in the close coupled calculations of electron‐hydrogen atom scattering and found to give very good results. |
| Databáze: | OpenAIRE |
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