Kinetic energy operator approach to the quantum three-body problem with Coulomb interactions

Abstract

Abstract. We present a review of the quantum three-body problem, with emphasis on the different methodologies, different three-body atomic systems and their historical interest. With the review as the background, a more recently proposed non-variational, kinetic energy operator approach to the solution of quantum three-body problem is presented, based on the utilization of symmetries intrinsic to the kinetic energy operator, i.e., the three-body Laplacian operator with the respective masses. Through a four-step reduction process, the nine dimensional problem is reduced to a one dimensional coupled system of ordinary differential equations, amenable to accurate numerical solution as an infinite-dimensional algebraic eigenvalue problem. A key observation in this reduction process is that in the functional subspace of the kinetic energy operator where all the rotational degrees of freedom have been projected out, there is an intrinsic symmetry which can be made explicit through the introduction of Jacobi-spherical coordinates. A numerical scheme is presented whereby the Coulomb matrix elements are calculated to a high degree of accuracy with minimal effort, and the truncation of the linear equations is carried out through a systematic procedure. The resulting matrix equations are solved through an iteration process. Numerical results are presented for (1) the negative hydrogen ion H − , (2) the helium and heliumlike ions (Z = 3 ∼ 6), (3) the hydrogen molecular ion H + 2 , and (4) the positronium negative ion Ps − . Up to thirteen-significant-figure accuracy is achieved for the ground state eigenvalues when double precision programming is used. Comparison with the variational and other approaches shows our ground state eigenvalues to be comparable, generally with less decimal digits than the variational results, but can yield highly accurate wavefunctions as by-products. Results on low-lying excited states and their wavefunctions are obtained simultaneously with the ground state properties, some at accuracies not achieved by other methods. In particular, for the doubly excited state 3 P e of H − and the 1,3 P e states of helium, some results are obtained for the first time. Also, we have calculated fourteen H + 2 excited states, up to its dissociation level. Analysis of the wavefunction characteristics, especially in relation to the electronelectron correlation effects, are presented. A significant advantage of the kinetic energy operator approach is its general applicability to different three-body systems, with only the charges, masses, and the symmetry of the desired state as the required inputs. Potential applications of the present approach to scattering and other problems are noted.

Stability of the 2p2 3Pe state of two-electron atoms near to critical nuclear charge

“…Both the earlier works of Banyard et al [35] and Keeble et al [36] employed a relatively small Hylleraas basis set developed by Drake [20], and their results are expected to be accurate only in 2 or 3 significant digits. The recent non-variational approach of Chi et al [39] decomposed the three-body system using Jacobi-spherical coordinates and expanded the transformed radial wave function in terms of specially designed Jacobi polynomials. Their reported bound state energy (in table 1) and the radial and angular quantities (in table 2) are generally in the same level of accuracy as our HyCI calculations.…”

“…In the past few years, a significant amount of research has been focused on the spectral and radiative properties of the 2p 2 3 P e state of H − . Those include the accurate prediction of its bound energy [26][27][28][29], the photodetachment [30,31], the two-photon double ionization by a laser field [32], the Stark effect in external AC or DC electric fields [33,34], the radial and angular physical quantities [35][36][37][38][39], and the plasma shielding effect in Debye plasmas [40].…”

“…b HyCI, Bylicki and Bednarz[28]. c Jacobi-spherical coordinates, Chi et al[39]. d Correlated Exponential basis, Kar and Ho[29].…”

Coherent states of the inverted Caldirola–Kanai oscillator with time-dependent singularities

“…Therefore, the obtain of physically meaningful and good accuracy results for the TDHS containing Coulomb potential would be highly desirable. In case of time-independent Hamiltonian system, Chi et al obtained some accurate numerical results for the quantum three-body problem subjected to Coulomb interactions through kinetic energy operator approach [32].…”