The structure of beryllium pseudohalides

T. Pasinszki, T. Veszprémi, Miklós Fehér

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The equilibrium geometries of the molecules HBeNCX and HBeXCN (XO, S) as well as HBeN3 were calculated using second-order Møller-Plesset perturbation theory. The calculations predict linear frames for HBeNCX, HBeOCN and HBeN3; HBeSCN is bent. New, T-shaped isomer forms are predicted for beryllium-cyanate and azide. Potential energy curves were calculated for the BeNC, BeXC and BeNN bends, which demonstrated that all these molecules are subject to large-amplitude bending motions. Harmonic vibrational frequencies and intensities were also obtained at the MP2 level.

Original languageEnglish
Pages (from-to)395-400
Number of pages6
JournalChemical Physics Letters
Volume215
Issue number4
DOIs
Publication statusPublished - Dec 3 1993

Fingerprint

Beryllium
beryllium
Cyanates
cyanates
Molecules
Azides
Vibrational spectra
Potential energy
Isomers
molecules
isomers
perturbation theory
potential energy
harmonics
Geometry
curves
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

The structure of beryllium pseudohalides. / Pasinszki, T.; Veszprémi, T.; Fehér, Miklós.

In: Chemical Physics Letters, Vol. 215, No. 4, 03.12.1993, p. 395-400.

Research output: Contribution to journalArticle

Pasinszki, T. ; Veszprémi, T. ; Fehér, Miklós. / The structure of beryllium pseudohalides. In: Chemical Physics Letters. 1993 ; Vol. 215, No. 4. pp. 395-400.
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