Molecular Photoionization and Photodetachment Cross Sections Based on L2 Basis Sets: Theory and Selected Examples

Bruno Nunes Cabral Tenorio, Sonia Coriani, Alexandre Braga Rocha, Marco Antonio Chaer Nascimento*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearch

Abstract

A detailed description of a method proposed to compute total photoionization and photodetachment cross sections of atoms and molecules relying just on L2 basis sets is presented. The method consists of an analytical continuation procedure based on Padé approximants. It has the advantage of treating the discrete and continuum part of the spectra at the same level with a flexible choice of the correlated electronic structure approximations. Herein, we present results obtained at the coupled cluster singles and doubles (CCSD) and time-dependent density functional theory (TDDFT) level. Examples of L2 basis sets adequate and inadequate to reproduce the continuum region of the spectrum are given for the CCSD photoionization cross section of He. Also, a brief review of recent applications of the method is presented, together with original TDDFT results for the total photoionization cross section of formic acid, HCOOH, and the photodetachment cross section of the formate anion, HCOO-.
Original languageEnglish
Title of host publicationAdvances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology
EditorsAlexander V. Glushkov, Olga Yu. Khetselius, Jean Maruani, Erkki Brändas
Number of pages29
Volume33
PublisherSpringer
Publication date2021
Pages151-179
ISBN (Print)978-3-030-68313-9
ISBN (Electronic)978-3-030-68314-6
DOIs
Publication statusPublished - 2021
SeriesProgress in Theoretical Chemistry and Physics
ISSN2215-0129

Keywords

  • Photoionization
  • Cross-section
  • Analytical continuation
  • Padé approximants
  • Continued fractions

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