Molecular-orbital and molecular-dynamics study of mercury

Tomonari Sumi, Eisaku Miyoshi, Yoshiko Sakai, Osamu Matsuoka

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A potential curve and spectroscope constants of Hg2 were calculated using multireference single- and double-excitations configuration interaction calculations, where 5d and 6s electrons were correlated. The calculated constants were consistent with experimental data. Using the potential curves of Hg2, we performed molecular-dynamics (MD) calculations to identify the melting point of mercury. A characteristic feature of liquid metal cooperate 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 (t

Original languageEnglish
Pages (from-to)914-918
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume57
Issue number2
Publication statusPublished - Jan 1 1998
Externally publishedYes

Fingerprint

Molecular orbitals
Mercury
Molecular dynamics
molecular orbitals
molecular dynamics
Lennard-Jones potential
Mercury (metal)
curves
liquid metals
Liquid metals
configuration interaction
melting points
Melting point
spectrometers
intervals
Electrons
excitation
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Molecular-orbital and molecular-dynamics study of mercury. / Sumi, Tomonari; Miyoshi, Eisaku; Sakai, Yoshiko; Matsuoka, Osamu.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 57, No. 2, 01.01.1998, p. 914-918.

Research output: Contribution to journalArticle

Sumi, Tomonari ; Miyoshi, Eisaku ; Sakai, Yoshiko ; Matsuoka, Osamu. / Molecular-orbital and molecular-dynamics study of mercury. In: Physical Review B - Condensed Matter and Materials Physics. 1998 ; Vol. 57, No. 2. pp. 914-918.
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