✦ LIBER ✦

Model potential for As and LCGTO MP LSD calculation of geometry, electronic structure and photoelectron spectra for As2 and As4

✍ Scribed by Jan Andzelm; Nino Russo; Dennis R. Salahub

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 498 KB
Volume: 142
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80916-8

No coin nor oath required. For personal study only.

✦ Synopsis

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 data and with other ab initio studies. The He1 photoelectron spectra have been reproduced for both the systems. The calculated spectra are in excellent agreement with the experiment and the use of the VWN potential gives the most accurate results.

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