TY - CHAP
T1 - Molecular Photoionization and Photodetachment Cross Sections Based on L2 Basis Sets
T2 - Theory and Selected Examples
AU - Tenorio, Bruno Nunes Cabral
AU - Coriani, Sonia
AU - Rocha, Alexandre Braga
AU - Nascimento, Marco Antonio Chaer
PY - 2021
Y1 - 2021
N2 - 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-.
AB - 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-.
KW - Photoionization
KW - Cross-section
KW - Analytical continuation
KW - Padé approximants
KW - Continued fractions
U2 - 10.1007/978-3-030-68314-6_8
DO - 10.1007/978-3-030-68314-6_8
M3 - Book chapter
SN - 978-3-030-68313-9
VL - 33
T3 - Progress in Theoretical Chemistry and Physics
SP - 151
EP - 179
BT - Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology
A2 - Glushkov, Alexander V.
A2 - Khetselius, Olga Yu.
A2 - Maruani, Jean
A2 - Brändas, Erkki
PB - Springer
ER -