Electronic Spectra of Ytterbium Fluoride ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
Auteur(s) :
Pototschnig, Johann V. [Auteur correspondant]
Dyall, Kenneth G. [Auteur correspondant]
Visscher, Lucas [Auteur correspondant]
Severo Pereira Gomes, Andre [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Dyall, Kenneth G. [Auteur correspondant]
Visscher, Lucas [Auteur correspondant]
Severo Pereira Gomes, Andre [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Titre de la revue :
Physical Chemistry Chemical Physics
Pagination :
22330-22343
Éditeur :
Royal Society of Chemistry
Date de publication :
2021-10-01
ISSN :
1463-9076
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration ...
Lire la suite >We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration interaction (MRCI), equation of motion coupled cluster (EOM-CCSD) and the extrapolated intermediate Hamiltonian Fock-space coupled cluster (XIHFS-CCSD). Specifically, we address the question of the nature of these low-lying states in terms of configurations containing filled or partially-filled Yb <i>4f</i> shells. We show that while it does not appear possible to carry out calculations with both kinds of configurations contained in the same active space, reliable information can be extracted from different sectors of Fock space--that is, by performing electron attachment and detachment IHFS-CCSD and EOM-CCSD calculation on the closed-shell YbF<sup>+</sup> and YbF<sup>-</sup> species, respectively. From these we observe Ω = 1/2, 3/2 states that arise from the <i>4f<sup>13</sup>σ<sub>6s</sub><sup>2</sup></i>, <i>4f<sup>14</sup>5d/6p</i>, and <i>4f<sup>13</sup>5dσ<sub>6s</sub></i> configurations appear in the same energy range around the ground-state equilibrium geometry and they are therefore able to interact. As these states are generated from different sectors of Fock space, they are almost orthogonal and provide complementary descriptions of parts of the excited state manifold. To obtain a comprehensive picture, we introduce a simple adiabatization model to extract energies of interacting Ω = 1/2, 3/2 states that can be compared to experimental observations.Lire moins >
Lire la suite >We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration interaction (MRCI), equation of motion coupled cluster (EOM-CCSD) and the extrapolated intermediate Hamiltonian Fock-space coupled cluster (XIHFS-CCSD). Specifically, we address the question of the nature of these low-lying states in terms of configurations containing filled or partially-filled Yb <i>4f</i> shells. We show that while it does not appear possible to carry out calculations with both kinds of configurations contained in the same active space, reliable information can be extracted from different sectors of Fock space--that is, by performing electron attachment and detachment IHFS-CCSD and EOM-CCSD calculation on the closed-shell YbF<sup>+</sup> and YbF<sup>-</sup> species, respectively. From these we observe Ω = 1/2, 3/2 states that arise from the <i>4f<sup>13</sup>σ<sub>6s</sub><sup>2</sup></i>, <i>4f<sup>14</sup>5d/6p</i>, and <i>4f<sup>13</sup>5dσ<sub>6s</sub></i> configurations appear in the same energy range around the ground-state equilibrium geometry and they are therefore able to interact. As these states are generated from different sectors of Fock space, they are almost orthogonal and provide complementary descriptions of parts of the excited state manifold. To obtain a comprehensive picture, we introduce a simple adiabatization model to extract energies of interacting Ω = 1/2, 3/2 states that can be compared to experimental observations.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Commentaire :
28+57 pages, 8+18 tables, 5+34 figures
Source :
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- http://arxiv.org/pdf/2107.11234
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- https://hal.archives-ouvertes.fr/hal-03321438/document
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- d1cp03701c.pdf
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- 2107.11234
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