Molecular-orbital and molecular-dynamics study of mercury

Tomonari Sumi, Eisaku Miyoshi, Yoshiko Sakai, Osamu Matsuoka

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


A potential curve and spectroscopic constants of (Formula presented) were calculated using multireference single- and double-excitations configuration interaction calculations, where (Formula presented) and (Formula presented) electrons were correlated. The calculated constants were consistent with experimental data. Using the potential curves of (Formula presented) we performed molecular-dynamics (MD) calculations to identify the melting point of mercury. A characteristic feature of liquid metal, cooperative motion, was observed in the MD calculations. On the other hand, MD calculations using a Lennard-Jones potential gave the cooperative motion only in very short time intervals (Formula presented).

Original languageEnglish
Pages (from-to)914-918
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number2
Publication statusPublished - 1998
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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