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Ground-state properties ofBe2: A pseudopotential local-density approach

Authors :
Steven L. Richardson
Mei-Yin Chou
Marvin L. Cohen
Source :
Physical Review A. 31:3444-3446
Publication Year :
1985
Publisher :
American Physical Society (APS), 1985.

Abstract

We present a pseudopotential local-density calculation for Be/sub 2/ using a molecular supercell scheme. The results for the binding energy (-0.43 eV), equilibrium bond length (4.53 a.u.), and ground-state vibrational frequency (373 cm/sup -1/) are in reasonable agreement with recent measurements and other quantum-chemical calculations.

Subjects

Subjects :
Bond length
Pseudopotential
Physics
Molecular vibration
Binding energy
Supercell (crystal)
Molecule
Electronic structure
Atomic physics
Ground state
Molecular physics

Details

ISSN :
05562791
Volume :
31
Database :
OpenAIRE
Journal :
Physical Review A
Accession number :
edsair.doi...........059a36cf1576f9fe6850c1e889f10b4a
Full Text :
https://doi.org/10.1103/physreva.31.3444
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