Physical Review A

Hartree-Fock calculations of atoms and molecular chains in strong magnetic fields

Daniel Neuhauser, Karlheinz Langanke, S. E. Koonin

Published Mar 1, 1986• 52 citations

Abstract

We calculate the binding energies of atoms and molecular chains in ${10}^{12}$ G magnetic fields using the Hartree-Fock method. For Z>2 (4) at 1\ifmmode\times\else\texttimes\fi{}${10}^{12}$ (5\ifmmode\times\else\texttimes\fi{}${10}^{12}$), the isolated atom is energetically favored over the molecular chain.

DOI: 10.1103/physreva.33.2084

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Physical Review A

Hartree-Fock calculations of atoms and molecular chains in strong magnetic fields

Daniel Neuhauser, Karlheinz Langanke, S. E. Koonin

Published Mar 1, 1986• 52 citations

Publisher

Abstract

We calculate the binding energies of atoms and molecular chains in

{10}^{12}

G magnetic fields using the Hartree-Fock method. For Z>2 (4) at 1\ifmmode\times\else\texttimes\fi{}

{10}^{12}

(5\ifmmode\times\else\texttimes\fi{}

{10}^{12}

), the isolated atom is energetically favored over the molecular chain.

DOI: 10.1103/physreva.33.2084

Related papers

Atomic ground states in strong magnetic fields: Electron configurations and energy levels

C. Schimeczek, Sebastian Boblest, Dirk Meyer +1 more

Using a combination of a fast two-dimensional-Hartree-Fock-Roothaan method and highly accurate fixed-phase diffusion quantum Monte Carlo simulations, we analyze the electronic structure and calculate the energy of the ground states of atoms with nuclear charges $Z=2--26$ in very strong magnetic fields $B={10}^{7}--5\ifmmode\times\else\texttimes\fi{}{10}^{8}\phantom{\rule{0.28em}{0ex}}\mathrm{T}$, relevant for astrophysical problems, e.g., the thermal emission of strongly magnetized isolated neutron stars.Using a combination of a fast two-dimensional-Hartree-Fock-Roothaan method and highly accurate fixed-phase diffusion quantum Monte Carlo simulations, we analyze the electronic structure and calculate the energy of the ground states of atoms with nuclear charges $Z=2--26$ in very strong magnetic fields $B={10}^{7}--5\ifmmode\times\else\texttimes\fi{}{10}^{8}\phantom{\rule{0.28em}{0ex}}\mathrm{T}$, relevant for astrophysical problems, e.g., the thermal emission of strongly magnetized isolated neutron stars.

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Using a Hartree-Fock mesh method and a configuration-interaction approach based on a generalized Gaussian basis set, we investigate the behavior of the exchange and correlation energies of small atoms and molecules, namely, the helium and lithium atoms as well as the hydrogen molecule, in the presence of a magnetic field covering the regime $B=0--100 \mathrm{a}.\mathrm{u}.$ In general, the importance of the exchange energy to the binding properties of atoms or molecules increases strongly with increasing field strength. This is due to the spin-flip transitions, and in particular due to the contributions of the tightly bound hydrogenic states which are involved in the corresponding ground states of different symmetries. In contrast to the exchange energy the correlation energy becomes less relevant with increasing field strength. This holds for the individual configurations constituting the ground state and for the crossovers of the global ground state.Using a Hartree-Fock mesh method and a configuration-interaction approach based on a generalized Gaussian basis set, we investigate the behavior of the exchange and correlation energies of small atoms and molecules, namely, the helium and lithium atoms as well as the hydrogen molecule, in the presence of a magnetic field covering the regime $B=0--100 \mathrm{a}.\mathrm{u}.$ In general, the importance of the exchange energy to the binding properties of atoms or molecules increases strongly with increasing field strength. This is due to the spin-flip transitions, and in particular due to the contributions of the tightly bound hydrogenic states which are involved in the corresponding ground states of different symmetries. In contrast to the exchange energy the correlation energy becomes less relevant with increasing field strength. This holds for the individual configurations constituting the ground state and for the crossovers of the global ground state.

arXiv:physics/9902060Physical Review AMay 1, 199928 citations

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Jones, Gerardo Ortíz

Dec 31, 19960 citations

Hartree-Fock calculation of the 1s22s2 state of the Be atom in external magnetic fields from γ = 0 up to γ = 1000

Mikhail Ivanov

Physics Letters AFeb 1, 199825 citations

We calculate the binding energies of atoms and molecular chains in

{10}^{12}

G magnetic fields using the Hartree-Fock method. For Z>2 (4) at 1\ifmmode\times\else\texttimes\fi{}

{10}^{12}

(5\ifmmode\times\else\texttimes\fi{}

{10}^{12}

), the isolated atom is energetically favored over the molecular chain.

Z=2--26

in very strong magnetic fields $B={10}^{7}--5\ifmmode\times\else\texttimes\fi{}{10}^{8}\phantom{\rule{0.28em}{0ex}}\mathrm{T}$, relevant for astrophysical problems, e.g., the thermal emission of strongly magnetized isolated neutron stars.

B=0--100 \mathrm{a}.\mathrm{u}.

In general, the importance of the exchange energy to the binding properties of atoms or molecules increases strongly with increasing field strength. This is due to the spin-flip transitions, and in particular due to the contributions of the tightly bound hydrogenic states which are involved in the corresponding ground states of different symmetries. In contrast to the exchange energy the correlation energy becomes less relevant with increasing field strength. This holds for the individual configurations constituting the ground state and for the crossovers of the global ground state.