Published March 1980
| Version v1
Journal article
A study of the ground states of Be2, Mg2 and Ca2 by the multiple scattering Xα method
Creators
- 1. Politechnika Lodzka (Poland). Inst. Fizyki
- 2. State Univ. of New York, Buffalo (USA). Dept. of Chemistry
Description
The paper presents the MSXα total and orbital energies for the lowest states of Be2, Mg2 and Ca2 according to non-spin-polarized calculations with exchange parameter α=2/3 in the so-called atomic regions of molecules. The calculated potential curves for Mg2 and Ca2 correspond to dissociation energies Dsub(e) and equilibrium separations Rsub(e) which are too large compared to the experimental values: that is, Dsub(e) are too large by factors between 1.59 and 8.94, while Rsub(e) are too large by factors 1.03 and 1.11, respectively. (author)
Additional details
Publishing Information
- Journal Title
- Acta Phys. Pol., Ser. A
- Journal Volume
- 57
- Journal Issue
- 3
- Series
- Acta Phys. Pol., Ser. A.
- Journal Page Range
- 455-462
- ISSN
- 0587-4246
INIS
- Country of Publication
- Poland
- Country of Input or Organization
- Poland
- INIS RN
- 12576233
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Numerical Data
- Descriptors DEI
- BERYLLIUM; CALCIUM; DISSOCIATION ENERGY; EQUILIBRIUM; EXPERIMENTAL DATA; GROUND STATES; MAGNESIUM; MOLECULAR STRUCTURE; MULTIPLE SCATTERING; POTENTIAL ENERGY; X-RAY DIFFRACTION
- Descriptors DEC
- ALKALINE EARTH METALS; COHERENT SCATTERING; DATA; DIFFRACTION; ELEMENTS; ENERGY; ENERGY LEVELS; INFORMATION; METALS; NUMERICAL DATA; SCATTERING