RELATIVISTIC MOLECULAR CALCULATIONS OF SUPERHEAVY MOLECULES.

A. Rosen; B. Fricke; T. Morovic; D. E. Ellis

RELATIVISTIC MOLECULAR CALCULATIONS OF SUPERHEAVY MOLECULES.

A. Rosen^*, B. Fricke, T. Morovic, D. E. Ellis

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Conference article › peer-review

Abstract

Relativistic molecular calculations within the Dirac-Slater scheme were used in a study of the electronic structure of 6d-metal superheavy hexafluorides. The theoretical results are compared with calculations and measurements of the homolog 4d- and 5d-metal hexafluorides. Large spin-orbit splitting dominates the electronic structure and even has the same order of magnitude as the crystal-field splitting for the valence electrons for the superheavy molecules. Ionization energies have been calculated using a transition state procedure.

Original language	English (US)
Journal	Journal de physique. Colloque
Volume	40 Colloq C-4
Issue number	4
State	Published - Jan 1 1978
Event	Int Conf on the Electron Struct of the Actinides, 3rd - Grenoble, Fr Duration: Aug 30 1978 → Sep 1 1978

ASJC Scopus subject areas

General Engineering

Cite this

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title = "RELATIVISTIC MOLECULAR CALCULATIONS OF SUPERHEAVY MOLECULES.",

abstract = "Relativistic molecular calculations within the Dirac-Slater scheme were used in a study of the electronic structure of 6d-metal superheavy hexafluorides. The theoretical results are compared with calculations and measurements of the homolog 4d- and 5d-metal hexafluorides. Large spin-orbit splitting dominates the electronic structure and even has the same order of magnitude as the crystal-field splitting for the valence electrons for the superheavy molecules. Ionization energies have been calculated using a transition state procedure.",

author = "A. Rosen and B. Fricke and T. Morovic and Ellis, {D. E.}",

year = "1978",

month = jan,

day = "1",

language = "English (US)",

volume = "40 Colloq C-4",

journal = "Journal de physique. Colloque",

issn = "0449-1947",

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note = "Int Conf on the Electron Struct of the Actinides, 3rd ; Conference date: 30-08-1978 Through 01-09-1978",

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T1 - RELATIVISTIC MOLECULAR CALCULATIONS OF SUPERHEAVY MOLECULES.

AU - Rosen, A.

AU - Fricke, B.

AU - Morovic, T.

AU - Ellis, D. E.

PY - 1978/1/1

Y1 - 1978/1/1

N2 - Relativistic molecular calculations within the Dirac-Slater scheme were used in a study of the electronic structure of 6d-metal superheavy hexafluorides. The theoretical results are compared with calculations and measurements of the homolog 4d- and 5d-metal hexafluorides. Large spin-orbit splitting dominates the electronic structure and even has the same order of magnitude as the crystal-field splitting for the valence electrons for the superheavy molecules. Ionization energies have been calculated using a transition state procedure.

AB - Relativistic molecular calculations within the Dirac-Slater scheme were used in a study of the electronic structure of 6d-metal superheavy hexafluorides. The theoretical results are compared with calculations and measurements of the homolog 4d- and 5d-metal hexafluorides. Large spin-orbit splitting dominates the electronic structure and even has the same order of magnitude as the crystal-field splitting for the valence electrons for the superheavy molecules. Ionization energies have been calculated using a transition state procedure.

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M3 - Conference article

AN - SCOPUS:0017955316

SN - 0449-1947

VL - 40 Colloq C-4

JO - Journal de physique. Colloque

JF - Journal de physique. Colloque

IS - 4

T2 - Int Conf on the Electron Struct of the Actinides, 3rd

Y2 - 30 August 1978 through 1 September 1978

ER -

RELATIVISTIC MOLECULAR CALCULATIONS OF SUPERHEAVY MOLECULES.

Abstract

ASJC Scopus subject areas

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