skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electronic spectra of DyF studied by four-component relativistic configuration interaction methods

Abstract

The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f{sup 9})(6s{sup 2})(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f{sup 10})(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T{sub 0} = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f{sup 9})(6s)(6p), but these configurations are not consistent with the large R{sub e}’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f{sup 10})(6p{sub 3/2,1/2}), (4f{sup 10})(6p{sub 3/2,3/2}), andmore » (4f{sup 9})(6s)(6p{sub 3/2,1/2}) at around 3 eV. The former two states have larger R{sub e} (3.88 a.u.) than the third, so that it is reasonable to assign (4f{sup 10})(6p{sub 3/2,1/2}) to [19.3]8.5 and (4f{sup 10})(6p{sub 3/2,3/2}) to [20.3]8.5.« less

Authors:
 [1];  [2];  [3]
  1. School of International Liberal Studies, Chukyo University, 101-2 Yagoto-Honmachi, Showa-ku, Nagoya 466-8666 (Japan)
  2. Institute of Advanced Studies in Artificial Intelligence, Chukyo University, Toyota 470-0393 (Japan)
  3. (Japan)
Publication Date:
OSTI Identifier:
22416224
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CONFIGURATION INTERACTION; DYSPROSIUM FLUORIDES; ELECTRON SPECTRA; ELECTRONS; EV RANGE; EXCITATION; EXCITED STATES; GROUND STATES; HAMILTONIANS; HARTREE-FOCK METHOD; MOLECULES; RELATIVISTIC RANGE; SPINORS

Citation Formats

Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp, Tatewaki, Hiroshi, and Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501. Electronic spectra of DyF studied by four-component relativistic configuration interaction methods. United States: N. p., 2015. Web. doi:10.1063/1.4913631.
Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp, Tatewaki, Hiroshi, & Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501. Electronic spectra of DyF studied by four-component relativistic configuration interaction methods. United States. doi:10.1063/1.4913631.
Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp, Tatewaki, Hiroshi, and Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501. Sat . "Electronic spectra of DyF studied by four-component relativistic configuration interaction methods". United States. doi:10.1063/1.4913631.
@article{osti_22416224,
title = {Electronic spectra of DyF studied by four-component relativistic configuration interaction methods},
author = {Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp and Tatewaki, Hiroshi and Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501},
abstractNote = {The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f{sup 9})(6s{sup 2})(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f{sup 10})(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T{sub 0} = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f{sup 9})(6s)(6p), but these configurations are not consistent with the large R{sub e}’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f{sup 10})(6p{sub 3/2,1/2}), (4f{sup 10})(6p{sub 3/2,3/2}), and (4f{sup 9})(6s)(6p{sub 3/2,1/2}) at around 3 eV. The former two states have larger R{sub e} (3.88 a.u.) than the third, so that it is reasonable to assign (4f{sup 10})(6p{sub 3/2,1/2}) to [19.3]8.5 and (4f{sup 10})(6p{sub 3/2,3/2}) to [20.3]8.5.},
doi = {10.1063/1.4913631},
journal = {Journal of Chemical Physics},
number = 9,
volume = 142,
place = {United States},
year = {Sat Mar 07 00:00:00 EST 2015},
month = {Sat Mar 07 00:00:00 EST 2015}
}