✦ LIBER ✦

Relativistic and electron-correlation contributions in atomic and molecular properties: benchmark calculations on Au and Au2

✍ Scribed by Peter Schwerdtfeger

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 594 KB
Volume: 183
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90409-3

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✦ Synopsis

Multi-electron adjusted relativistic and nonrelativistic pseudopotential QClSD(T) calculations on Au and Au2 using rather large basis sets have been carried out in order to obtain accurate values fbt relativistic changes in atomic and molecular properties. The relativistically derived results are in good agreemenl with experimental vrtlues. At the correlated level, the relativistic changes are predicted as follows (a minus sign denotes a relativistic increase): Au ionization potential -2.01 eV, Au electron affmity -1.07 eV, Au2 bond distance 0.25 A, Au2 force constant -1.0 mdyn/A, Au, dissociation energy -86 kJ/mol.

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