TY - JOUR

T1 - Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation

AU - Mosyagin, N. S.

AU - Isaev, T. A.

AU - Titov, A. V.

PY - 2006/6/14

Y1 - 2006/6/14

N2 - We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope, 112283. It is shown that appropriate accounting for spin-orbit effects leads to dramatic impact on the properties of E112H whereas they are not so important for E112 H+. The calculated equilibrium distance, Recalc =1.662 Å, in E112H is notably smaller than Reexpt = (1.738±0.003) Å and Recalc =1.738 Å in HgH, whereas the dissociation energy, Decalc =0.42 eV, in E112H is close to Deexpt =0.46 eV and Decalc =0.41 eV in HgH. These data are quite different from Re NH =1.829 Å and De NH =0.06 eV obtained for E112H within the scalar-relativistic Douglas-Kroll approximation [Nakajima and Hirao, Chem. Phys. Lett. 329, 511 (2000)]. Our results indicate that E112 should not be expected to behave like a noble gas in contrast to the results by other authors.

AB - We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope, 112283. It is shown that appropriate accounting for spin-orbit effects leads to dramatic impact on the properties of E112H whereas they are not so important for E112 H+. The calculated equilibrium distance, Recalc =1.662 Å, in E112H is notably smaller than Reexpt = (1.738±0.003) Å and Recalc =1.738 Å in HgH, whereas the dissociation energy, Decalc =0.42 eV, in E112H is close to Deexpt =0.46 eV and Decalc =0.41 eV in HgH. These data are quite different from Re NH =1.829 Å and De NH =0.06 eV obtained for E112H within the scalar-relativistic Douglas-Kroll approximation [Nakajima and Hirao, Chem. Phys. Lett. 329, 511 (2000)]. Our results indicate that E112 should not be expected to behave like a noble gas in contrast to the results by other authors.

UR - http://www.scopus.com/inward/record.url?scp=33745138518&partnerID=8YFLogxK

U2 - 10.1063/1.2206189

DO - 10.1063/1.2206189

M3 - Article

AN - SCOPUS:33745138518

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 22

M1 - 224302

ER -