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Dirac-Fock-Roothaan calculations on the sixth-row elements Tl-Rn

✍ Scribed by Osamu Matsuoka; Satosi Okada

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 245 KB
Volume: 155
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87471-8

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✦ Synopsis

Dirac-Fock-Roothaan calculations on the atoms Tl-Rn have been performed using orbital exponent parameters of Fzgri's nonrelativistic Hartree-Fock Gaussian basis sets. Calculations using Fiegri's (22s, 17p, 13d, 8f) basis sets augmented by two 2p basis functions have produced wavefunctions close to the Dirac-Fock limit.

📜 SIMILAR VOLUMES

Comments on the basis spinors in Dirac-F

Comments on the basis spinors in Dirac-Fock-Roothaan calculations

✍ Osamu Matsuoka 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 189 KB

It is noted that two kinds of basis spinors (the unified and the separated basis spinors) employed in Dirac-Fock-Roothaan calculations are equivalent. For large components of the basis spinors the separated basis spinors take simpler forms than the unified ones while for small components the reverse