Ab initio calculations of the multiplet terms of (TmP4) 3+ cluster

Shinichi Itoh, Satoshi Yabushita, Tadamasa Kimura, Satoshi Yabushita

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Multiplet structures of a rare earth ion, Tm3+, in tetrahedral symmetry of ligand P atoms are calculated on the basis of configuration interaction calculation with Gaussian basis sets. The spin-orbit interactions of a rare earth ion and the crystal field effect are all taken into account in the ab initio calculations. The calculated results of the splitting between the ground state and excited multiplet states, 3H43H6 and 3H53H 6, are in good agreement with the former numerical and experimental results.

Original languageEnglish
Pages (from-to)2924-2933
Number of pages10
JournalJournal of the Physical Society of Japan
Volume62
Issue number8
Publication statusPublished - 1993 Aug
Externally publishedYes

Fingerprint

rare earth elements
fine structure
spin-orbit interactions
configuration interaction
crystal field theory
ions
ligands
ground state
symmetry
atoms

Keywords

  • ab initio
  • Gaussian basis set
  • Multiplet term
  • Open-shell energy coefficient
  • Rare earth
  • Spin-orbit interaction
  • Tm

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Ab initio calculations of the multiplet terms of (TmP4) 3+ cluster. / Itoh, Shinichi; Yabushita, Satoshi; Kimura, Tadamasa; Yabushita, Satoshi.

In: Journal of the Physical Society of Japan, Vol. 62, No. 8, 08.1993, p. 2924-2933.

Research output: Contribution to journalArticle

Itoh, Shinichi ; Yabushita, Satoshi ; Kimura, Tadamasa ; Yabushita, Satoshi. / Ab initio calculations of the multiplet terms of (TmP4) 3+ cluster. In: Journal of the Physical Society of Japan. 1993 ; Vol. 62, No. 8. pp. 2924-2933.
@article{8998b0ee7ba249169dfde22a26f9b37a,
title = "Ab initio calculations of the multiplet terms of (TmP4) 3+ cluster",
abstract = "Multiplet structures of a rare earth ion, Tm3+, in tetrahedral symmetry of ligand P atoms are calculated on the basis of configuration interaction calculation with Gaussian basis sets. The spin-orbit interactions of a rare earth ion and the crystal field effect are all taken into account in the ab initio calculations. The calculated results of the splitting between the ground state and excited multiplet states, 3H4→ 3H6 and 3H5→3H 6, are in good agreement with the former numerical and experimental results.",
keywords = "ab initio, Gaussian basis set, Multiplet term, Open-shell energy coefficient, Rare earth, Spin-orbit interaction, Tm",
author = "Shinichi Itoh and Satoshi Yabushita and Tadamasa Kimura and Satoshi Yabushita",
year = "1993",
month = "8",
language = "English",
volume = "62",
pages = "2924--2933",
journal = "Journal of the Physical Society of Japan",
issn = "0031-9015",
publisher = "Physical Society of Japan",
number = "8",

}

TY - JOUR

T1 - Ab initio calculations of the multiplet terms of (TmP4) 3+ cluster

AU - Itoh, Shinichi

AU - Yabushita, Satoshi

AU - Kimura, Tadamasa

AU - Yabushita, Satoshi

PY - 1993/8

Y1 - 1993/8

N2 - Multiplet structures of a rare earth ion, Tm3+, in tetrahedral symmetry of ligand P atoms are calculated on the basis of configuration interaction calculation with Gaussian basis sets. The spin-orbit interactions of a rare earth ion and the crystal field effect are all taken into account in the ab initio calculations. The calculated results of the splitting between the ground state and excited multiplet states, 3H4→ 3H6 and 3H5→3H 6, are in good agreement with the former numerical and experimental results.

AB - Multiplet structures of a rare earth ion, Tm3+, in tetrahedral symmetry of ligand P atoms are calculated on the basis of configuration interaction calculation with Gaussian basis sets. The spin-orbit interactions of a rare earth ion and the crystal field effect are all taken into account in the ab initio calculations. The calculated results of the splitting between the ground state and excited multiplet states, 3H4→ 3H6 and 3H5→3H 6, are in good agreement with the former numerical and experimental results.

KW - ab initio

KW - Gaussian basis set

KW - Multiplet term

KW - Open-shell energy coefficient

KW - Rare earth

KW - Spin-orbit interaction

KW - Tm

UR - http://www.scopus.com/inward/record.url?scp=21344498411&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=21344498411&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:21344498411

VL - 62

SP - 2924

EP - 2933

JO - Journal of the Physical Society of Japan

JF - Journal of the Physical Society of Japan

SN - 0031-9015

IS - 8

ER -