Effective Core Potentials for Calculations of Continuum Spectra of Molecules Using the Molecular R-Matrix Method

利用分子R矩阵方法计算分子连续谱的有效核心势

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Abstract

Implementation of effective core potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and photoionization calculations for large targets or high-energy electrons often requires the use of numerical continuum functions and the associated molecular integrals. We derive expressions for ECP integrals over B-spline-type orbitals using their momentum-space representation and describe their implementation. Sample calculations are presented for electron collision with ethylene (C(2)H(4)), bromine (Br(2)), silicon tetrabromide (SiBr(4)), and tungsten hydride (WH), as well as photoionization of methyl iodide (CH(3)I).

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