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Electronic structure and photoelectron spectra of Sb2 and Sb4 from local-spin-density calculations. Model potential for Sb

โœ Scribed by V. Musolino; M. Toscano; N. Russo

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
531 KB
Volume
11
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

The geometry, electronic structure, and photoelectron spectra of Sb, and Sb, have been investigated employing the LCGTO-MP-LSD method. For both molecules the geometrical and spectroscopic constants computed using the VWN potential are in very good agreement with the available experimental data. The He1 photoelectron spectra were computed with different potentials (Xa, GL, HL, BH, and VWN). The calculated spectra are in excellent agreement with the experimental ones and the use of the VWN potential gives the most accurate results. The reliable results for molecules complement those for the Sb atom and show that the proposed LSD Model Potential is able to give an accurate description of the structural and spectroscopic properties of the title molecules.

๐Ÿ“œ SIMILAR VOLUMES

Model potential for As and LCGTO MP LSD
Model potential for As and LCGTO MP LSD calculation of geometry, electronic structure and photoelectron spectra for As2 and As4
โœ Jan Andzelm; Nino Russo; Dennis R. Salahub ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 498 KB

Model potential parameters and basis sets are reported for the As atom. LCGTO MP LSD calculations employing both VWN and Xa potentials were performed for the As2 and As, molecules. For both molecules the geometrical and spectroscopic results are in very good agreement with the available experimental