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Potenciales de núcleo efectivos para cálculos de espectros continuos de moléculas utilizando el método R-Matrix

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

Resumen

Este estudio implementa potenciales de núcleo efectivos (ECP) en UKRmol+ para cálculos de dispersión de electrones y fotoionización. El nuevo método mejora el modelado de dianas moleculares cruciales para aplicaciones de plasma.

Área de la Ciencia:

Química computacional
Física atómica y molecular
Ciencia de plasmas

Sus antecedentes:

La modelización precisa de colisiones electrón-molécula y fotoionización es vital para aplicaciones de plasma.
La descripción continua en los cálculos a menudo requiere funciones continuas numéricas e integrales moleculares.
Los potenciales de núcleo efectivos (ECP) ofrecen una forma computacionalmente eficiente de representar las interacciones electrón-núcleo.

Objetivo del estudio:

Implementar potenciales de núcleo efectivos (ECP) dentro de la suite computacional UKRmol+.
Desarrollar y validar métodos para calcular integrales de ECP sobre orbitales de tipo B-spline.
Realizar cálculos de referencia para la dispersión de electrones y la fotoionización relevantes para el modelado de plasma.

Principales métodos:

Derivación de expresiones para integrales de ECP utilizando la representación en el espacio de momento de orbitales de tipo B-spline.
Implementación de estas expresiones en el software UKRmol+.
Realización de cálculos de colisiones electrónicas y fotoionización para varias dianas moleculares.

Principales resultados:

Implementación exitosa de ECP en UKRmol+.
Cálculo de integrales de ECP sobre orbitales de tipo B-spline.
Presentación de cálculos de referencia para la dispersión de electrones con C2H4, Br2, SiBr4, WH y fotoionización de CH3I.

Conclusiones:

El método ECP implementado proporciona un marco sólido para estudios de dispersión electrón-molécula y fotoionización.
Los cálculos demuestran la utilidad del enfoque para dianas relevantes en el modelado de plasma.
Este trabajo mejora las capacidades de UKRmol+ para sistemas moleculares complejos.

Palabras clave:

potenciales de núcleo efectivos dispersión de electrones fotoionización modelado de plasma método R-Matrix molecular UKRmol+

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