A Sturmian Approach to Photoionization of Molecules

An accurate theoretical description of photoionization processes is necessary in order to understand a wide variety of physical and chemical phenomena and allows one to test correlation effects of the target. Compared to the case of many-electron atoms several extra challenges occur for molecules. T...

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Detalles Bibliográficos
Publicado:	2016
Materias:	Cross sections Generalized Sturmian functions Photoionization molecules Theoretical methods
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v73_n_p3_GranadosCastro http://hdl.handle.net/20.500.12110/paper_00653276_v73_n_p3_GranadosCastro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00653276_v73_n_p3_GranadosCastro
record_format	dspace
spelling	paper:paper_00653276_v73_n_p3_GranadosCastro2025-07-30T17:46:32Z A Sturmian Approach to Photoionization of Molecules Cross sections Generalized Sturmian functions Photoionization molecules Theoretical methods An accurate theoretical description of photoionization processes is necessary in order to understand a wide variety of physical and chemical phenomena and allows one to test correlation effects of the target. Compared to the case of many-electron atoms several extra challenges occur for molecules. The scattering problem is generally multicenter and highly noncentral. The molecular orientation with respect to the polarization of the radiation field must also be taken into account. These features make the computational task much more cumbersome and expensive than for atomic targets. In order to calculate cross sections, one needs to describe the ejected electron with a continuum wavefunction with appropriate Coulomb asymptotic conditions. Making a number of initial approximations, many different theoretical/numerical methods have been proposed over the years. However, depending on the complexity of the molecule, agreement among them is not uniform and many features of the experimental data are not so well reproduced. This is illustrated through a number of examples. In order to have a global theoretical overview, we present a survey of most of the methods available in the literature, indicating their application to different molecules. Within a Born-Oppenheimer, one-center expansion and single active electron approximation, we then introduce a Sturmian approach to describe photoionization of molecular targets. The method is based on the use of generalized Sturmian functions for which correct boundary conditions can be chosen. This property makes the method computationally efficient, as illustrated with results for H2O, NH3, and CH4. © 2016 Elsevier Inc. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v73_n_p3_GranadosCastro http://hdl.handle.net/20.500.12110/paper_00653276_v73_n_p3_GranadosCastro
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Cross sections Generalized Sturmian functions Photoionization molecules Theoretical methods
spellingShingle	Cross sections Generalized Sturmian functions Photoionization molecules Theoretical methods A Sturmian Approach to Photoionization of Molecules
topic_facet	Cross sections Generalized Sturmian functions Photoionization molecules Theoretical methods
description	An accurate theoretical description of photoionization processes is necessary in order to understand a wide variety of physical and chemical phenomena and allows one to test correlation effects of the target. Compared to the case of many-electron atoms several extra challenges occur for molecules. The scattering problem is generally multicenter and highly noncentral. The molecular orientation with respect to the polarization of the radiation field must also be taken into account. These features make the computational task much more cumbersome and expensive than for atomic targets. In order to calculate cross sections, one needs to describe the ejected electron with a continuum wavefunction with appropriate Coulomb asymptotic conditions. Making a number of initial approximations, many different theoretical/numerical methods have been proposed over the years. However, depending on the complexity of the molecule, agreement among them is not uniform and many features of the experimental data are not so well reproduced. This is illustrated through a number of examples. In order to have a global theoretical overview, we present a survey of most of the methods available in the literature, indicating their application to different molecules. Within a Born-Oppenheimer, one-center expansion and single active electron approximation, we then introduce a Sturmian approach to describe photoionization of molecular targets. The method is based on the use of generalized Sturmian functions for which correct boundary conditions can be chosen. This property makes the method computationally efficient, as illustrated with results for H2O, NH3, and CH4. © 2016 Elsevier Inc.
title	A Sturmian Approach to Photoionization of Molecules
title_short	A Sturmian Approach to Photoionization of Molecules
title_full	A Sturmian Approach to Photoionization of Molecules
title_fullStr	A Sturmian Approach to Photoionization of Molecules
title_full_unstemmed	A Sturmian Approach to Photoionization of Molecules
title_sort	sturmian approach to photoionization of molecules
publishDate	2016
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v73_n_p3_GranadosCastro http://hdl.handle.net/20.500.12110/paper_00653276_v73_n_p3_GranadosCastro
_version_	1840323776855670784

A Sturmian Approach to Photoionization of Molecules

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