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A. V. Turbiner

Publications and source records attributed to A. V. Turbiner.

50 records · Page 3Linked to original sources

About non-existence of the molecular ion $\bf H_3^{++}$

It is shown that the molecular ion ${\rm H}^{++}_3$ does not exist in a form of the equilateral triangle. To this end, a compact variational method is presented which is based on a linear superposition of six specially tailored trial functions containing non-linear parameters. Careful optimization of a total of fifteen parameters gives consistently lower variational results for the electronic energy than can be obtained with standard methods of quantum chemistry even with huge basis sets as large as mcc-pV7Z.

physics.chem-ph↗

The $HeH^+$ molecular ion in a magnetic field

A detailed study of the low-lying electronic states ${}^1\Si,{}^3\Si,{}^3Π,{}^3\De$ of the $\rm{HeH}^+$ molecular ion in parallel to a magnetic field configuration (when $\al$-particle and proton are situated on the same magnetic line) is carried out for $B=0-4.414\times 10^{13}$ G in the Born-Oppenheimer approximation. The variational method is employed using a physically adequate trial function. It is shown that the parallel configuration is stable with respect to small deviations for $\Si$-states. The quantum numbers of the ground state depend on the magnetic field strength. The ground state evolves from the spin-singlet ${}^1\Si$ state for small magnetic fields $B\lesssim 0.5 $ a.u. to the spin-triplet ${}^3\Si$ unbound state for intermediate fields and to the spin-triplet strongly bound $^3Π$ state for $B \gtrsim 15 $ a.u. When the $\rm{HeH}^+$ molecular ion exists, it is stable with respect to a dissociation.

physics.atom-ph↗

A note about the ground state of the hydrogen molecule

A trial function is presented for the $H_2$ molecule which provides the most accurate (the lowest) Bohr-Oppenheimer ground state energy among few-parametric trial functions (with $\leq 14$ parameters). It includes the electronic correlation term in the form $\sim \exp{(γr_{12})}$ where $γ$ is a variational parameter.

physics.atom-ph↗

The $H_3^+$ molecular ion in a magnetic field in linear parallel configuration

A first detailed study of the ground state of the H$_3^+$ molecular ion in linear configuration, parallel to a magnetic field direction, and its low-lying $\Si,Π,\De$ states is carried out for magnetic fields $B=0-4.414 \times 10^{13} $G in the Born-Oppenheimer approximation. The variational method is employed with a single trial function which includes electronic correlation in the form $\exp{(\ga r_{12})}$, where $\ga$ is a variational parameter. It is shown that the quantum numbers of the state of the lowest total energy (ground state) depend on the magnetic field strength. The ground state evolves from the spin-singlet ${}^1\Si_g$ state for weak magnetic fields $B \lesssim 5 \times 10^{8} $G to a weakly-bound spin-triplet ${}^3\Si_u$ state for intermediate fields and, eventually, to a spin-triplet $^3Π_u$ state for $5 \times 10^{10} \lesssim B \lesssim 4.414 \times 10^{13} $G. Local stability of the linear parallel configuration with respect to possible small deviations is checked.

physics.atom-ph↗

The $He_2^{2+}$ molecular ion can exist in a magnetic field

A detailed study of the ground state of the Coulomb system $(\al \al e e)$ which corresponds to the $He_2^{2+}$ molecular ion in a magnetic field $B=0-4.414 \times 10^{13} $ G in parallel configuration (infinitely massive $\al-$particles are situated along a magnetic field line) is presented. The variational method is employed using a trial function which includes electronic correlation in the form $\exp{(γr_{12})}$ where $γ$ is a variational parameter. It is shown that the quantum numbers of the lowest total energy state depend on the magnetic field strength. It evolves from the spin-singlet ${}^1\Si_g$ metastable state at $0 \leq B \lesssim 0.85$ a.u. to a repulsive spin-triplet ${}^3\Si_u$ state for $0.85 {a.u.} \lesssim B \lesssim 1100$ a.u. and, finally, to a strongly bound spin-triplet ${}^3Π_u$ state at stronger fields $B \gtrsim 1100$ a.u. The lowest vibrational energy for the latter case is calculated.

astro-ph↗

About the existence of the exotic molecular ions $(HeH)^{2+}$ and $He_2^{3+}$ in a strong magnetic field

The Coulombic systems $(\al p e)$ and $(\al\al e)$, $(\al p p e)$, $(\al \al p e)$ and $(Li^{3+} Li^{3+} e)$ placed in a magnetic field $B \gtrsim 10^{11} {G}$ are studied. It is demonstrated a theoretical existence of the exotic ion $(He H)^{2+}$ for $B\gtrsim 5\times 10^{12} {G}$ in parallel configuration (the magnetic field is directed along internuclear axis) as optimal as well as its excited states $1π, 1δ$. As for the exotic ion ${He}_{2}^{3+}$ it is shown that in spite of strong electrostatic repulsion of $\al-$particles this ion can also exist for $B \gtrsim 100 {a.u.} (= 2.35\times 10^{11} {G})$ in parallel configuration as optimal in the states $1\si_g$ (ground state), $1π_u, 1δ_g$. Upon appearance both ions are unstable towards dissociation with $He^+$ in the final state but with very large lifetime. However, at $B\gtrsim 10000$ a.u. the ion $(He H)^{2+}$ becomes stable, while at $B\gtrsim 1000$ a.u. the ion ${He}_{2}^{3+}$ becomes stable. With a magnetic field growth, both exotic ions become more and more tightly bound and compact, their lowest rotational and vibrational energies grow. At the edge of applicability of non-relativistic approximation, $B \sim 4.414 \times 10^{13}$ G, there are indications that three more exotic linear ions $(H-He-H)^{3+}$, $(He-H-He)^{4+}$ and even $Li_2^{5+}$ in parallel configuration may also occur.

astro-ph↗

Hydrogen atom and one-electron molecular systems in a strong magnetic field: are all of them alike?

Easy physics-inspired approximations of the total and binding energies for the ${\rm H}$ atom and for the molecular ions $${\rm H}_2^{(+)} ({\rm ppe}), {\rm H}_3^{(2+)} ({\rm pppe}), ({\rm HeH})^{++} (\al {\rm p e}), {\rm He}_2^{(3+)} (\al \al {\rm e})$$ as well as quadrupole moment for the ${\rm H}$ atom and the equilibrium distances of the molecular ions in strong magnetic fields $> 10^{9}$ G are proposed. The idea of approximation is based on the assumption that the dynamics of the one-electron Coulomb system in a strong magnetic field is governed by the ratio of transverse to longitudinal sizes of the electronic cloud.

physics.atom-ph↗

The exotic $H_3^{2+}$ ion in a strong magnetic field. Linear configuration

An accurate study of the lowest $1σ_g$ and the low-lying excited $1σ_u$, $1π_{u,g}$, $1δ_{g,u}$ electronic states of the exotic molecular ion $H_3^{2+}$ in linear configuration parallel to a magnetic field is carried out. The magnetic field ranges from $10^{10}$ G up to $4.414 \times 10^{13}$ G where non-relativistic considerations are justified. The variational method is exploited and the {\it same} trial function is used for different magnetic fields. It is shown that the states of positive $z$-parity $1σ_g, 1π_u, 1δ_{g}$ are bound states of the $H_3^{2+}$ exotic ion for all magnetic fields studied. We also demonstrate that for magnetic fields $B\gtrsim 2.35\times 10^{12}$ G the potential energy surface well corresponding to the $1σ_g$ state contains at least one longitudinal vibrational state. It is also shown that the negative $z$-parity states $1σ_u, 1π_g, 1δ_{u}$, are purely repulsive in the whole range of magnetic fields studied, $B=10^{10}- 4.414 \times 10^{13}$ G.

astro-ph↗

A hydrogenic molecular atmosphere of a neutron star

A model of a hydrogenic content of atmosphere of the isolated neutron star 1E1207.4-5209 is proposed. It is based on the assumption that the main component in the atmosphere is the exotic molecular ion $H_3^{2+}$ and that there exists a magnetic field in the range of $(4 \pm 2) \times 10^{14}$ G. Photoionization $H_3^{2+} \rar e + 3p$ and photodissociation $H_3^{2+} \rar H + 2p$ correspond to two absorption features at 0.7 KeV and 1.4 KeV, respectively, discovered by {\it Chandra} observatory (Sanwal et al, 2002). The model predicts one more absorption feature at 80-150 eV corresponding to photodissociation $H_3^{2+} \rar H_2^+ + p$.

astro-ph↗

The H$_2^+$ ion in a strong magnetic field. Lowest excited states

As a continuation of our previous work ({\it Phys. Rev. A68, 012504 (2003)}) an accurate study of the lowest $1\si_g$ and the low-lying excited $1\si_u$, $2\si_g$, $1π_{u,g}$, $1\de_{g,u}$ electronic states of the molecular ion $H_2^+$ is made. Since the parallel configuration where the molecular axis coincides with the magnetic field direction is optimal, this is the only configuration which is considered. The variational method is applied and the {\it same} trial function is used for different magnetic fields. The magnetic field ranges from $10^9 G$ to $4.414 \times 10^{13} G$ where non-relativistic considerations are justified. Particular attention is paid to the $1\si_u$ state which was studied for an arbitrary inclination. For this state a one-parameter vector potential is used which is then variationally optimized.

astro-ph↗

$H_2^{+}$ molecular ion in a strong magnetic field: ground state

A detailed quantitative analysis of the system $(ppe)$ placed in magnetic field ranging from $0 - 4.414 \times 10^{13} G$ is presented. The present study is focused on the question of the existence of the molecular ion $H_2^{+}$ in a magnetic field. As a tool, a variational method with an optimization of the form of the vector potential (optimal gauge fixing) is used. It is shown that in the domain of applicability of the non-relativistic approximation the system $(ppe)$ in the Born-Oppenheimer approximation has a well-pronounced minimum in the total energy at a finite interproton distance for $B \lesssim 10^{11} G$, thus manifesting the existence of $H_2^{+}$. For $B \gtrsim 10^{11} G$ and large inclinations (of the molecular axis with respect to the magnetic line) the minimum disappears and hence the molecular ion $H_2^{+}$ does not exist. It is shown that the most stable configuration of $H_2^{+}$ always corresponds to protons situated along the magnetic line. With magnetic field growth the ion $H_2^{+}$ becomes more and more tightly bound and compact, and the electronic distribution evolves from a two-peak to a one-peak pattern. The domain of inclinations where the $H_2^{+}$ ion exists reduces with magnetic field increase and finally becomes $0^o - 25^o$ at $B = 4.414 \times 10^{13} G$. Phase transition type behavior of variational parameters for some interproton distances related to the beginning of the chemical reaction $H_2^{+} \leftrightarrow H + p$ is found.

astro-ph↗

H_3^{++}$ molecular ion in a strong magnetic field: triangular configuration

The existence of the molecular ion $H_3^{++}$ in a magnetic field in a triangular configuration is revised. Variational method with an optimization of the form of the vector potential (gauge fixing) is used. It is shown that in the range of magnetic fields $10^8 < B < 10^{11} G$ the system $(pppe)$, with protons forming an equilateral triangle perpendicular to magnetic line, has a well-pronounced minimum in the total energy. This configuration is unstable towards decays $H{-atom} + p + p$ and $H_2^+ + p$. Triangular configuration of $H_3^{++}$ complements $H_3^{++}$ in the linear configuration which exists for $B \gtrsim 10^{10} G$.

astro-ph↗

H2+ ion in a strong magnetic field: Lowest gerade and ungerade electronic states

In the framework of a variational method with a single trial function an accurate study of the lowest gerade 1g and ungerade 1u electronic states of the molecular ion $H_2^+$ in a magnetic field is performed. Magnetic field ranges from 0 to 4.414x10^13 G and orientations of the molecular axis with respect to the magnetic line 0 \leq theta \leq 90 are considered. A one-parameter gauge dependent vector potential is used in the Hamiltonian, which is finally variationally optimized. A well pronounced minimum on the total energy surface of the (ppe) system in both 1g and 1u states is found for all magnetic fields and orientations studied. It is shown that for both states the parallel configuration (theta=0) at equilibrium always corresponds to the minimal total energy. It is found that for a given theta for both states the magnetic field growth is always accompanied by an increase in the total and binding energies as well as a shrinking of the equilibrium distance. We demonstrate that for B\gtrsim 1.8x10^11 G the molecular ion can dissociate, H2+ -> H + p, over a certain range of orientations (theta_cr \le theta \le 90), where the minimal thetaa_cr \simeq 25 occurs for the strongest magnetic field studied, B=4.414x10^13 G. For B<10^12 G the ion H2+ in 1g, 1u states is the most compact, being in the perpendicular configuration (theta=90), whereas for B\gtrsim 10^12 this occurs for an angle < 90. For the 1g state in any orientation, with the magnetic field growth at B \sim 10^11 G, a two-peak electronic distribution changes to single-peak one.

astro-ph↗

Hydrogen atom in a magnetic field: The quadrupole moment

The quadrupole moment of a hydrogen atom in a magnetic field for field strengths from 0 to 4.414e13 G is calculated by two different methods. The first method is variational, and based on a single trial function. The second method deals with a solution of the Schroedinger equation in the form of a linear combination of Landau orbitals.

physics.atom-ph↗