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Physical Review A

Molecular approach for the bound states ofABACoulomb systems from H2+ to Ps−

José Rachid Mohallem

Published May 1, 1995• 5 citations
Publisher

Abstract

An alternative approach is introduced for adiabatic and nonadiabatic calculations in the ABA Coulomb systems from ${\mathrm{H}}_{2}^{+}$ to the positronium negative ion ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$ (${\mathit{e}}^{\mathrm{\ensuremath{-}}}$${\mathit{e}}^{+}$${\mathit{e}}^{\mathrm{\ensuremath{-}}}$) so that they are treated as molecular systems. The adiabatic vibrational solutions point out the most relevant ``nuclear'' configurations that should appear in the construction of the nonadiabatic wave function and reveal the importance of the AA vibrations at this stage. Applications provide evidence for the separability of the ground state of ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$ and give energy values for six S bound states of ${\mathrm{\ensuremath{\mu}}}^{+}$${\mathit{e}}^{\mathrm{\ensuremath{-}}}$${\mathrm{\ensuremath{\mu}}}^{+}$ that seem not to be reported so far.

DOI
10.1103/physreva.51.3541

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A highly accurate calculation is supplemented by an adiabatic approximation to explore the resonance spectrum of positronium ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$. Surprisingly, the spectrum can be understood and classified with ${\mathrm{H}}_{2}^{+}$ quantum numbers by treating the interelectronic axis of ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$ as an adiabatic parameter. We report and interpret the existence of $^{1}$S shape resonances, a phenomenon so far unknown in three-body Coulomb systems. The new results on ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$ combined with previous results for ${\mathrm{H}}^{\mathrm{\ensuremath{-}}}$ suggest the existence of a resonance spectrum and its similarity for all ABA Coulomb systems with charges \ensuremath{\Vert}${\mathit{Z}}_{\mathit{A}}$/${\mathit{Z}}_{\mathit{B}}$\ensuremath{\Vert}=1 and masses ${\mathit{m}}_{\mathit{A}}$/${\mathit{m}}_{\mathit{B}}$\ensuremath{\ge}1.

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Robert Bukowski, Bogumił Jeziorski

The soft-photon contribution to the Lamb shift of a bound state of a nonrelativistic many-particle system has been expressed by a general formula, which allows for the fully nonadiabatic treatment of the particles. This formula has been applied to estimate the radiative corrections to the binding energies of the S and P states of the dt\ensuremath{\mu} molecule. The correction for the weakly bound P state has been found equal to 0.048 meV, and for the ground state the corresponding value is -1.184 meV. Simple adiabatic models for dt\ensuremath{\mu} are examined and found to provide fairly accurate estimates of the Lamb shift for the two lowest states of this molecule.

Physical Review A•Nov 1, 1992•1 citation
An alternative approach is introduced for adiabatic and nonadiabatic calculations in the ABA Coulomb systems from H2+{\mathrm{H}}_{2}^{+}H2+​ to the positronium negative ion Ps\ensuremath−{\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}Ps\ensuremath− ({\mathit{e}}^{\mathrm{\ensuremath{-}}}$${\mathit{e}}^{+}$${\mathit{e}}^{\mathrm{\ensuremath{-}}}) so that they are treated as molecular systems. The adiabatic vibrational solutions point out the most relevant ``nuclear'' configurations that should appear in the construction of the nonadiabatic wave function and reveal the importance of the AA vibrations at this stage. Applications provide evidence for the separability of the ground state of Ps\ensuremath−{\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}Ps\ensuremath− and give energy values for six S bound states of {\mathrm{\ensuremath{\mu}}}^{+}$${\mathit{e}}^{\mathrm{\ensuremath{-}}}$${\mathrm{\ensuremath{\mu}}}^{+} that seem not to be reported so far.
A highly accurate calculation is supplemented by an adiabatic approximation to explore the resonance spectrum of positronium ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$. Surprisingly, the spectrum can be understood and classified with H2+{\mathrm{H}}_{2}^{+}H2+​ quantum numbers by treating the interelectronic axis of ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$ as an adiabatic parameter. We report and interpret the existence of 1^{1}1S shape resonances, a phenomenon so far unknown in three-body Coulomb systems. The new results on ${\mathrm{Ps}}^{\mathrm{\ensuremath{-}}}$ combined with previous results for ${\mathrm{H}}^{\mathrm{\ensuremath{-}}}$ suggest the existence of a resonance spectrum and its similarity for all ABA Coulomb systems with charges \ensuremath{\Vert}ZA{\mathit{Z}}_{\mathit{A}}ZA​/ZB{\mathit{Z}}_{\mathit{B}}ZB​\ensuremath{\Vert}=1 and masses mA{\mathit{m}}_{\mathit{A}}mA​/mB{\mathit{m}}_{\mathit{B}}mB​\ensuremath{\ge}1.
Various geometrical and energetical (bound-state) properties of the positronium negative ion $({\mathrm{Ps}}^{\ensuremath{-}}$ or ${e}^{\ensuremath{-}}{e}^{+}{e}^{\ensuremath{-}})$ are determined by using highly accurate variational wave functions. These wave functions have been constructed by applying the advanced two-stage strategy proposed by Frolov [Phys. Rev. A 57, 2436 (1998)]. The determined total energy of the ground state $E=\ensuremath{-}0.2620050702329757\mathrm{a}.\mathrm{u}.$ is the lowest and most accurate value obtained for this system to date (the corresponding binding energy equals $\ensuremath{-}0.326674721317821\mathrm{eV}).$ The computation of the second-order relativistic corrections $(\ensuremath{\simeq}{\ensuremath{\alpha}}^{2})$ to the total energy is discussed also. The general form of the Breit-Pauli Hamiltonian in the relative coordinates for the ${\mathrm{Ps}}^{\ensuremath{-}}$ ion is presented.
In an effort to unravel the dependence of the dynamics of three-bound-particle systems on the relative masses of the particles, an adiabatic treatment in hyperspherical coordinates is used to study the ground state and some doubly excited states of Ps('-) (positronium negative ion) and other three-particle systems, including H('-) and M('-) (muonium negative ion). Two different methods for the solution of the adiabatic eigenvalue equation are presented; one uses a "prediagonalized" basis of hyperspherical harmonics, and the other uses an asymptotic basis which consists of hydrogenic functions for the positronium. Potential curves for Ps('-) and M('-) in the ('1)S('e), ('1)P('o), ('3)P('e), ('3)P('o) and ('1)D('e) states and for H('-) in the ('1)P('o) states are presented. A method for calculating the probability density as a function of the hyperspherical coordinates (R,(alpha),(theta)(,12)) is introduced and used for the P states of Ps('-). This helps to understand the different symmetries and to distinguish among them. A remarkable linear dependence of the binding energy of the ground state and of the doubly excited states on the reduced mass of the atom, discovered in this study, is presented and discussed.
Binding energies of the ground 1S^{1}S1S states of the alkali negative ions are calculated using the coupled equations of scattering theory, based on semiempirical effective potentials for the neutral atoms. An additional true bound state with configuration 3P^{3}P3P lying just below the first excited state of the neutral atom is predicted for every species except ${\mathrm{Li}}^{\ensuremath{-}}$.
They have analytically tested several quantum transitions in molecular dynamics. In addition, they have introduced applications of theoretical formalism in physics to economics. First, they have completed the semiclassical theory of nonadiabatic transitions in the exponential potential model. They treated a two-state quantum system, which commonly appears as a subsystem in many-state problems. They were concerned with one-dimensional Schroedinger equation, although the type or semiclassical approach which they used can be applied to higher-dimension potential surfaces by means of Fourier transform. In particular, they solved the case of repulsive exponentially growing potentials, that is the forward-back scattering. They re-expressed the nonadiabatic transition matrix, which describes the transition between the two states for one-direction passage, in terms of contour integrals in the complex coordinate plane. The integrands are adiabatic momenta derived from the eigenvalues of potential matrix. Such type of concept has the advantage that it can be applied to other models than just the exponential potential model. Based on this, they have obtained an analytical tool for describing one-transition point class of potential curve systems. Examples are Rosen-Zener-Demkov model and Landau-Zener-Stueckelberg model. The formalism, which they contributed to, is useful in describing physical processes such as the charge transfer, and it is suitable for shaping external fields or modulating their frequencies in order to achieve a desired state or a product with the theoretical 100% probability. Second, they have derived the first exact analytical solution for a diabatically avoided crossing model. The physical system is described with one-dimensional coupled potential well and barrier which do not intersect in the whole coordinate range. On the basis of special mathematical functions they derived the complete quantum mechanical solution for the wave functions and the transmission coefficient. They also analyzed this model semiclassically and compared it with the exact results. This comparison yields interesting implications on the validity and accuracy of semiclassical approximation. In particular, they solved the case of dramatically avoided crossing with exponentially steep potential curves, and obtained the probability of one-way passage through the interaction region. The overall behavior corresponds to the probability of tunneling through the single potential barrier. In addition, there are complete reflection resonances at discrete energies, resulting from the trapping of a wave in the potential well. The formalism of diabatically avoided crossing model is useful in laser control of molecular reactions. This is because the potential energy curves in realistic molecular systems can be shifted by the photon energy; the curves are coupled by the field intensity via the dipole moment. That is why the new topology of potential energy curves, which was so far broadly omitted, becomes practically interesting due to the development in lasers techniques. Third, they treated several two-state quantum systems common in molecular physics. The semiclassical conditions for the complete transmission and the complete reflection in one-dimensional scattering were given analytically. They discovered the possibility of these phenomena in energy ranges in which the complete reflection or the complete transmission are not commonly expected to occur. In particular, they have made use of the broadly shared assumption that the transitions between the states are localized phenomena. This enables them to separate the whole coordinate region into distinct subsets and to analyze the physics in each subset separately. Applying this approach, they obtained a fully algebraic problem, which can be treated e.g. by diagrammatic techniques. Let them also mention that the complete transmission or complete reflection conditions simplify the wave function, and hence the mathematical solution. The formalism which they used while deriving the semiclassical conditions for the resonant phenomena mentioned above can be further generalized. This will probably yield a whole spectrum of tools in the laser control of molecular processes. Fourth, they developed a powerful technique for solving integral equations with singular kernel. One of the physical formulations of scattering is the time-independent approach based on the Lippmann-Schwinger equation for the Green operator. They have developed a detailed technique how to treat the singularity in this equation. In particular, any scattering problem can be divided into two parts. The first one is the geometry of the system and the static interaction of its components. The second one is more dynamical: the singular equation for the Green operator including the variable energy of the scattering. They fix the most costly calculations in the static part. Then they solve the singularity analytically and thus obtain the cross section as a function of energy. The so far common approach is quite opposite: to fix the singularity first and then to recalculate heavily all the static part for any new value of energy. Obviously, their approach saves a considerable amount of computational time; therefore it is a good standpoint for treating large systems. The formalism above was proved to be extremely efficient taking the example of dissociative recombination H2+ + e- → H + H* because this is a diatomic system, quantum chemical data are easily available in the literature and they could demonstrate the superiority of their approach to the other approaches. Fifth, they suggested applications of basic physical concepts to economics. They introduced aggregate quantities in financial markets and interpreted these quantities as potential energy surfaces. They also formalized interactions between cyclic processes in terms of state to state transitions. Summarizing, they treated the exponential potential model of nonadiabatic transitions, introduced a new exactly solvable model of diabatically avoided crossing, discussed the semiclassical conditions for complete transmission and complete reflection from the viewpoint of laser control, contributed to scattering calculations, and introduced some interdisciplinary applications.
The soft-photon contribution to the Lamb shift of a bound state of a nonrelativistic many-particle system has been expressed by a general formula, which allows for the fully nonadiabatic treatment of the particles. This formula has been applied to estimate the radiative corrections to the binding energies of the S and P states of the dt\ensuremath{\mu} molecule. The correction for the weakly bound P state has been found equal to 0.048 meV, and for the ground state the corresponding value is -1.184 meV. Simple adiabatic models for dt\ensuremath{\mu} are examined and found to provide fairly accurate estimates of the Lamb shift for the two lowest states of this molecule.