dorsal/arxiv
View SchemaIs E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation
| Authors | N. S. Mosyagin, T. A. Isaev, A. V. Titov |
|---|---|
| Categories | |
| ArXiv ID | physics/0508024 |
| URL | https://arxiv.org/abs/physics/0508024 |
| DOI | 10.1063/1.2206189 |
Abstract
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, $^{283}$112. It is shown that appropriate accounting for spin-orbit effects leads to dramatic impact on the properties of E112H whereas they are not so important for E112H$^+$. The calculated equilibrium distance, $R_e^{calc}=1.662$ A, in E112H is notably smaller than $R_e^{expt}=(1.738\pm0.003)$ A and $R_e^{calc}=1.738$ A in HgH, whereas the dissociation energy, $D_e^{calc}=0.42$ eV, in E112H is close to $D_e^{expt}=0.46$ eV and $D_e^{calc}=0.41$ eV in HgH. These data are quite different from $R_e^{NH}=1.829$ A and $D_e^{NH}=0.06$ 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 be "more inert" than Hg in opposite to the results by other authors.
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"abstract": "We report the first results of relativistic correlation calculation of the\nspectroscopic properties for the ground state of E112H and its cation in which\nspin-orbit interaction is taken into account non-perturbatively. Studying the\nproperties of E112 (eka-Hg) is required for chemical identification of its\nlong-lived isotope, $^{283}$112. It is shown that appropriate accounting for\nspin-orbit effects leads to dramatic impact on the properties of E112H whereas\nthey are not so important for E112H$^+$. The calculated equilibrium distance,\n$R_e^{calc}=1.662$ A, in E112H is notably smaller than\n$R_e^{expt}=(1.738\\pm0.003)$ A and $R_e^{calc}=1.738$ A in HgH, whereas the\ndissociation energy, $D_e^{calc}=0.42$ eV, in E112H is close to\n$D_e^{expt}=0.46$ eV and $D_e^{calc}=0.41$ eV in HgH. These data are quite\ndifferent from $R_e^{NH}=1.829$ A and $D_e^{NH}=0.06$ eV obtained for E112H\nwithin the scalar-relativistic Douglas-Kroll approximation [Nakajima and Hirao,\nChem. Phys. Lett., 329, 511 (2000)]. Our results indicate that E112 should not\nbe expected to be \"more inert\" than Hg in opposite to the results by other\nauthors.",
"arxiv_id": "physics/0508024",
"authors": [
"N. S. Mosyagin",
"T. A. Isaev",
"A. V. Titov"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.2206189",
"title": "Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation",
"url": "https://arxiv.org/abs/physics/0508024"
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