Theoretical study of the relativistic molecular rotational g-tensor

An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms l...

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Autores principales: Aucar, I.A., Gomez, S.S., Giribet, C.G., Ruiz De Azúa, M.C.
Formato: JOUR
Materias:
Density functional theory
Hamiltonians
Perturbation techniques
Relativity
Tensors
Molecular Hamiltonian
Molecular parameters
Molecular properties
Perturbation theory
Relativistic effects
Relativistic electron
Susceptibility tensors
Uniform magnetic fields
Atoms
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v141_n19_p_Aucar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00219606_v141_n19_p_Aucar2023-10-03T14:24:33Z Theoretical study of the relativistic molecular rotational g-tensor Aucar, I.A. Gomez, S.S. Giribet, C.G. Ruiz De Azúa, M.C. Density functional theory Hamiltonians Perturbation techniques Relativity Tensors Molecular Hamiltonian Molecular parameters Molecular properties Perturbation theory Relativistic effects Relativistic electron Susceptibility tensors Uniform magnetic fields Atoms An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH+ (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH+ systems. Only for the sixth-row Rn atom a significant deviation of this relation is found. © 2014 AIP Publishing LLC. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v141_n19_p_Aucar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Density functional theory
Hamiltonians
Perturbation techniques
Relativity
Tensors
Molecular Hamiltonian
Molecular parameters
Molecular properties
Perturbation theory
Relativistic effects
Relativistic electron
Susceptibility tensors
Uniform magnetic fields
Atoms
spellingShingle Density functional theory
Hamiltonians
Perturbation techniques
Relativity
Tensors
Molecular Hamiltonian
Molecular parameters
Molecular properties
Perturbation theory
Relativistic effects
Relativistic electron
Susceptibility tensors
Uniform magnetic fields
Atoms
Aucar, I.A.
Gomez, S.S.
Giribet, C.G.
Ruiz De Azúa, M.C.
Theoretical study of the relativistic molecular rotational g-tensor
topic_facet Density functional theory
Hamiltonians
Perturbation techniques
Relativity
Tensors
Molecular Hamiltonian
Molecular parameters
Molecular properties
Perturbation theory
Relativistic effects
Relativistic electron
Susceptibility tensors
Uniform magnetic fields
Atoms
description An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH+ (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH+ systems. Only for the sixth-row Rn atom a significant deviation of this relation is found. © 2014 AIP Publishing LLC.
format JOUR
author Aucar, I.A.
Gomez, S.S.
Giribet, C.G.
Ruiz De Azúa, M.C.
author_facet Aucar, I.A.
Gomez, S.S.
Giribet, C.G.
Ruiz De Azúa, M.C.
author_sort Aucar, I.A.
title Theoretical study of the relativistic molecular rotational g-tensor
title_short Theoretical study of the relativistic molecular rotational g-tensor
title_full Theoretical study of the relativistic molecular rotational g-tensor
title_fullStr Theoretical study of the relativistic molecular rotational g-tensor
title_full_unstemmed Theoretical study of the relativistic molecular rotational g-tensor
title_sort theoretical study of the relativistic molecular rotational g-tensor
url http://hdl.handle.net/20.500.12110/paper_00219606_v141_n19_p_Aucar
work_keys_str_mv AT aucaria theoreticalstudyoftherelativisticmolecularrotationalgtensor
AT gomezss theoreticalstudyoftherelativisticmolecularrotationalgtensor
AT giribetcg theoreticalstudyoftherelativisticmolecularrotationalgtensor
AT ruizdeazuamc theoreticalstudyoftherelativisticmolecularrotationalgtensor
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