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Digitale Medien

The polarisability of Hg and the ground-state interaction potential of Hg2 (1994)

Schwerdtfeger, P. ; Li, J. ; Pyykkö, P.

Springer

Theoretical chemistry accounts 87 (1994), S. 313-320

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Details

ISSN: 1432-2234

Schlagwort(e): Mercury atom polarisability ; Mercury dimer ; Relativistic effects ; Pseudopotential ; MPn ; QCISD ; QCISD(T)

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary The Hg atom electric polarisability at MP3, MP4, QCISD or QCISD(T) level using a 20 valence-electron pseudopotential and a (9s8p7d2f)/[7s6p4d2f] basis set converges and agrees with experiment. The calculated Hg2 X 1 ΣV (R) at the same level is roughly half of experiment atR e but twice as large as the experimentalC 6 at largeR.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01113387

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