Electron affinity of lead: An ab initio four-component relativistic study

Hiroshi Tatewaki, Shigeyoshi Yamamoto, Hiroko Moriyama, Yoshihiro Watanabe

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The electron affinity of lead is calculated to be 0.403 eV, using four-component relativistic multiconfigurational quasidegenerate perturbation theory. Uncontracted (27s 23p 16d 10f 2g) Gaussian-type functions are used to generate valence basis functions (7s 9p- 10p+ 8d± 10f± 2g±) in the reduced frozen core approximation, where the KLM shells are frozen. The electrons in the remaining shells are correlated in the perturbation calculations with the (6s, 6p) complete active space. The calculated value is within 10% of the experimental value of 0.364 eV. The energy levels of the low-lying excited states of Pb and Pb- are also calculated.

Original languageEnglish
Pages (from-to)158-161
Number of pages4
JournalChemical Physics Letters
Volume470
Issue number4-6
DOIs
Publication statusPublished - Mar 5 2009

Fingerprint

Electron affinity
electron affinity
Excited states
Electron energy levels
perturbation theory
energy levels
valence
perturbation
Electrons
approximation
excitation
electrons
Lead

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Electron affinity of lead : An ab initio four-component relativistic study. / Tatewaki, Hiroshi; Yamamoto, Shigeyoshi; Moriyama, Hiroko; Watanabe, Yoshihiro.

In: Chemical Physics Letters, Vol. 470, No. 4-6, 05.03.2009, p. 158-161.

Research output: Contribution to journalArticle

Tatewaki, Hiroshi ; Yamamoto, Shigeyoshi ; Moriyama, Hiroko ; Watanabe, Yoshihiro. / Electron affinity of lead : An ab initio four-component relativistic study. In: Chemical Physics Letters. 2009 ; Vol. 470, No. 4-6. pp. 158-161.
@article{50ba22034d094bc587aa5f05e5119086,
title = "Electron affinity of lead: An ab initio four-component relativistic study",
abstract = "The electron affinity of lead is calculated to be 0.403 eV, using four-component relativistic multiconfigurational quasidegenerate perturbation theory. Uncontracted (27s 23p 16d 10f 2g) Gaussian-type functions are used to generate valence basis functions (7s 9p- 10p+ 8d± 10f± 2g±) in the reduced frozen core approximation, where the KLM shells are frozen. The electrons in the remaining shells are correlated in the perturbation calculations with the (6s, 6p) complete active space. The calculated value is within 10{\%} of the experimental value of 0.364 eV. The energy levels of the low-lying excited states of Pb and Pb- are also calculated.",
author = "Hiroshi Tatewaki and Shigeyoshi Yamamoto and Hiroko Moriyama and Yoshihiro Watanabe",
year = "2009",
month = "3",
day = "5",
doi = "10.1016/j.cplett.2009.01.079",
language = "English",
volume = "470",
pages = "158--161",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "4-6",

}

TY - JOUR

T1 - Electron affinity of lead

T2 - An ab initio four-component relativistic study

AU - Tatewaki, Hiroshi

AU - Yamamoto, Shigeyoshi

AU - Moriyama, Hiroko

AU - Watanabe, Yoshihiro

PY - 2009/3/5

Y1 - 2009/3/5

N2 - The electron affinity of lead is calculated to be 0.403 eV, using four-component relativistic multiconfigurational quasidegenerate perturbation theory. Uncontracted (27s 23p 16d 10f 2g) Gaussian-type functions are used to generate valence basis functions (7s 9p- 10p+ 8d± 10f± 2g±) in the reduced frozen core approximation, where the KLM shells are frozen. The electrons in the remaining shells are correlated in the perturbation calculations with the (6s, 6p) complete active space. The calculated value is within 10% of the experimental value of 0.364 eV. The energy levels of the low-lying excited states of Pb and Pb- are also calculated.

AB - The electron affinity of lead is calculated to be 0.403 eV, using four-component relativistic multiconfigurational quasidegenerate perturbation theory. Uncontracted (27s 23p 16d 10f 2g) Gaussian-type functions are used to generate valence basis functions (7s 9p- 10p+ 8d± 10f± 2g±) in the reduced frozen core approximation, where the KLM shells are frozen. The electrons in the remaining shells are correlated in the perturbation calculations with the (6s, 6p) complete active space. The calculated value is within 10% of the experimental value of 0.364 eV. The energy levels of the low-lying excited states of Pb and Pb- are also calculated.

UR - http://www.scopus.com/inward/record.url?scp=60949109597&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=60949109597&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2009.01.079

DO - 10.1016/j.cplett.2009.01.079

M3 - Article

AN - SCOPUS:60949109597

VL - 470

SP - 158

EP - 161

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -