Ab initio spectroscopic properties for HgTl+

• Relativistic coupled cluster calculations are presented, which describe the potential energy curve of the yet unknown molecule HgTl+, and predict its spectroscopic properties. Correlation consistent pseudopotential valence basis sets were used in order to minimize the basis set superposition error for the weakly interacting atoms. The vibrational-rotational constants were obtained as R-e = 334.2 pm, D-0 = 2272 cm(-1), omega(e) = 46 cm(-1), omega(e)x(e) = 0.17 cm(-1), and B-e = 0.0147 cm(-1) at the CCSD(T) level. The bonding in HgTl+ can be described mainly as a charge induced dipole interaction, thus explaining why this species is stronger bound than isoelectronic Hg-2, which can mainly be described by dispersion forces (R-e = 363 +/- 4 pm, D-0 = 380 +/- 15 cm(-1), omega(e) = 19 cm(-1)).

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Van der waals

ab initio calculations

spectroscopic constants

potential-energy curves

ground-state

gold(i) complexes

basis-sets

atoms

hg-2

hg2

electron

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