Convergence and quantum number assignment studies of rovibrational eigenstates in a model of predissociating NeICl van der Waals complex

Abstract

This report details extensions and further analysis of the results presented in an earlier study (Elander et al., Phys Rev A 2001, 64, 012505). Rovibrational resonances in a model of the triatomic van der Waals complex NeICl were studied with a full quantum mechanical, smooth exterior dilation technique realized in a three-dimensional finite element code. Both exact and approximate results, where Coriolis effects are neglected, are presented, and their structures are discussed. Although the helicity is a good quantum number in a one-equation approximation, it is here demonstrated that this is not in the case when including Coriolis coupling, that is, couplings to other helicity components. The behavior of the resonance widths and the positions together with the structure of the resonance wave functions and their dependence on the total angular momentum and its projection have been studied. The dependence of the width of a given resonance on the total angular momentum was found to be weak while the dependence on the helicity is stronger.

Eigen Energies and the Statistical Distributions of the Rovibrational Levels of the Bosonic van der Waals Argon Trimer

“…For higher vibrational levels, the validity of eq becomes questionable, and this equation cannot be used for the level classification. A more accurate way of the level classification was discussed in ref . In this way, we consider the norm distribution of the wave function components ψ ( J s ) with respect to s and attribute the center of this distribution to K .…”

“…States with the maximum angular momentum quantum number up to J ) 20 are studied in ref 17. In this report, we study the bosonic vdW argon trimer Ar 3 using an exact Hamiltonian in the full angular momentum representation numerically realized with a finite element method. 7 The bound state results for J ) 0 with both Morsetype and semiempirical potentials are compared to previous studies. [8][9][10][11][12]15 Structural properties are calculated and compared to known results.…”

“…As such, calculations of atomic vdW trimers provide a challenge for any formal/numerical method. [4][5][6][7][8][9][10][11][12] Recently the argon trimer Ar 3 was addressed in studies for a search of the optimal sum of two-body pair potentials model using variational expansion over distributed Gaussian functions. 9 This paper also discusses the influence of three-body so called Axilrod-Tellercorrectionstothepotential.…”

“…Accurate calculations of small vdW clusters are, however, a challenging problem mainly due to their strongly anharmonic potential surfaces implying diffuse and delocalized probability distributions of the wave function in the configuration space. As such, calculations of atomic vdW trimers provide a challenge for any formal/numerical method. − …”

Potential-splitting approach applied to the Temkin–Poet model for electron scattering off the hydrogen atom and the helium ion

“…The numerical approach employed here is based on the finite element method (FEM) combined with the ECS method, and has been previously used for calculating resonances in three-body quantum systems [23,28]. From the numerical point of view, the solution of the scattering problem is straightforward compared to the calculation of resonances as we only need to solve the system of linear algebraic equations instead of a generalized eigenvalue problem.…”