Atomic-number dependence of relativistic effects on chemical bonding using the non-relativistic and relativistic discrete-variational Xα methods

Jun Onoe, Rika Sekine, Kazuo Takeuchi, Hirohide Nakamatsu, Takeshi Mukoyama, Hirohiko Adachi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

We have performed molecular orbital calculations to study the relativistic effects on chemical bonding in hexafluoride molecules such as SF6, SeF6, MoF6, TeF6, WF6, and UF6, using the nonrelativistic and relativistic discrete-variational Xα methods. The atomic-number dependence of the relativistic effects was examined by means of bond overlap population analysis. It is found that the relativistic effects become remarkably important for the molecules containing the elements with atomic number larger than 50.

Original languageEnglish
Pages (from-to)61-64
Number of pages4
JournalChemical Physics Letters
Volume217
Issue number1-2
DOIs
Publication statusPublished - Jan 7 1994

ASJC Scopus subject areas

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

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