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

Zdeněk Mašín¹, Jakub Benda¹, Martin Crhán¹

¹Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, Prague 180 00 Prague 8, Czech Republic.

Journal of Chemical Theory and Computation

|January 14, 2026

Summary

This summary is machine-generated.

This study implements effective core potentials (ECPs) in UKRmol+ for electron scattering and photoionization calculations. The new method improves modeling of molecular targets crucial for plasma applications.

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Published on: May 27, 2020

Area of Science:

Computational chemistry
Atomic and molecular physics
Plasma science

Background:

Accurate modeling of electron-molecule collisions and photoionization is vital for plasma applications.
Continuum description in calculations often necessitates numerical continuum functions and molecular integrals.
Effective Core Potentials (ECPs) offer a computationally efficient way to represent electron-core interactions.

Purpose of the Study:

To implement effective core potentials (ECPs) within the UKRmol+ computational suite.
To develop and validate methods for calculating ECP integrals over B-spline-type orbitals.
To perform benchmark calculations for electron scattering and photoionization relevant to plasma modeling.

Main Methods:

Derivation of expressions for ECP integrals using momentum-space representation of B-spline-type orbitals.
Implementation of these expressions into the UKRmol+ software.
Performing electron collision and photoionization calculations for various molecular targets.

Main Results:

Successful implementation of ECPs in UKRmol+.
Calculation of ECP integrals over B-spline-type orbitals.
Presentation of benchmark calculations for electron scattering with C2H4, Br2, SiBr4, WH, and photoionization of CH3I.

Conclusions:

The implemented ECP method provides a robust framework for electron-molecule scattering and photoionization studies.
The calculations demonstrate the utility of the approach for targets relevant to plasma modeling.
This work enhances the capabilities of UKRmol+ for complex molecular systems.