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The renormalized Numerov method applied to calculating bound states of the coupled‐channel Schroedinger equation
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TLDR
In this article, the renormalized numerov method has been generalized to bound states of the coupled-channel Schroedinger equation and a method for detecting wave function nodes is presented.Abstract:
The renormalized Numerov method, which was recently developed and applied to the one‐dimensional bound state problem [B. R. Johnson, J. Chem. Phys. 67, 4086 (1977)], has been generalized to compute bound states of the coupled‐channel Schroedinger equation. Included in this presentation is a generalization of the concept of a wavefunction node and a method for detecting these nodes. By utilizing node count information it is possible to converge to any specific eigenvalue without the need of an initial close guess and also to calculate degenerate eigenvalues and determine their degree of degeneracy. A useful interpolation formula for calculating the eigenfunctions at nongrid points is also given. Results of example calculations are presented and discussed. One of the example problems is the single center expansion calculation of the 1sσg and 2sσg states of H+2.read more
Citations
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An improved log derivative method for inelastic scattering
TL;DR: In this article, a new method for solving the close coupled equations of inelastic scattering is presented, based on Johnson's log derivative algorithm, and uses the same quadrature for the solution of the corresponding integral equations.
Journal ArticleDOI
Vibrational dependence of the anisotropic intermolecular potential of Ar–HF
TL;DR: In this paper, a new intermolecular potential for Ar-HF was obtained by fitting to results from high-resolution microwave, far-infrared, and infrared spectroscopy.
Journal ArticleDOI
Cold hybrid ion-atom systems
Michał Tomza,Krzysztof Jachymski,Rene Gerritsma,Antonio Negretti,Tommaso Calarco,Zbigniew Idziaszek,Paul S. Julienne +6 more
TL;DR: In this paper, a review of the theoretical and experimental progress in research on cold hybrid ion-atom systems which aim to combine the best features of the two well-established fields is provided.
Journal ArticleDOI
Nonadiabatic representations of the 1Σ+u and 1Πu states of the N2 molecule
D. Stahel,M. Leoni,K. Dressler +2 more
TL;DR: In this paper, the vibronic bands in the dipole-allowed absorption spectrum of N2 associated with the lowest three electronic 1Σ+u and the lowest 3 electronic 1 Πu states are represented in a basis of electronically coupled diabatic states as well as in the basis of nuclearmomentum coupled adiabatic state.
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The calculation of the vibration-rotation energies of triatomic molecules using scattering coordinates
TL;DR: In this paper, a review of work concerning the calculation of ro-vibrational energy levels and wavefunctions, mainly of triatomic systems, is presented, including the use of a two step (secondary) variational procedure for highly-excited rotational states.
References
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Journal ArticleDOI
The multichannel log-derivative method for scattering calculations
TL;DR: In this paper, a new method for solving multichannel scattering problems is presented, which is an efficient algorithm for numerically solving the matrix Ricatti equation for the logarithmic derivative of the wave function.