Pseudopotential method for coupling matrix element calculations
DOI:
https://doi.org/10.33910/2687-153X-2025-6-3-150-154Keywords:
inelastic processes, nonadiabatic transitions, pseudopotential, electronic Hamiltonian, hydrogen negative ionAbstract
This work derives electronic Hamiltonian matrix elements in diabatic representation using
an asymptotic approach. Off-diagonal matrix elements which couple different covalent excited states of a LiH
quasi-molecule with an ionic molecular state are calculated. Electronic wave functions of different lithium
states are determined by both the Discrete Variable Representation (DVR) and pseudopotential methods.
Electronic wave functions of a hydrogen negative ion are obtained by the complex rotation method.
References
Belyaev, A. K. (2013) Model approach for low-energy inelastic atomic collisions and application to Al + H and Al+ + H−. Physical Review A, 88 (5), article 052704. https://doi.org/10.1103/PhysRevA.88.052704 (In English)
Belyaev, A. K. (2022) Reprojection method for inelastic processes in atomic collisions within Born-Oppenheimer approach. Physics of Complex Systems, 3 (1), 25–36. https://doi.org/10.33910/2687-153X-2022-3-1-25-36 (In English)
Clementi, E., Roetti, C. (1974) Roothan-Hartree-Fock atomic wavefunctions: Basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, Z≤54. Atomic Data and Nuclear Data Tables, 14 (3–4), 177–478. https://doi.org/10.1016/S0092-640X(74)80016-1 (In English)
Croft, H., Dickinson, A. S., Gadea, F. X. (1999) A theoretical study of mutual neutralization in Li+ + H− collisions. Journal of Physics B: Atomic, Molecular and Optical Physics, 32 (1), article 81. https://doi.org/10.1088/0953-4075/32/1/008 (In English)
Nikitin, E. E., Umanskii, S. Y. (1984) Theory of Slow Atomic Collisions. Berlin: Springer Publ., 434 p. (In English)
Olson, R. E., Smith, F. T., Bauer, E. (1971). Estimation of the coupling matrix elements for one-electron transfer systems. Applied Optics, 10 (8), 1848–1855. https://doi.org/10.1364/AO.10.001848 (In English)
Stepanov, I. G., Belyaev, A. K. (2024) Probability currents in inelastic atomic collision studies. Physics of Complex Systems, 5 (2), 74–82. https://doi.org/10.33910/2687-153X-2024-5-2-74-82 (In English)
Yakovlev, M. Yu., Belyaev, A. K. (2024) The hyperbolic matrix method for wave packet treatment of atomic and molecular dynamics. Physics of Complex Systems, 5 (1), 21–29. https://doi.org/10.33910/2687-153X-2024-5-1-21-29 (In English)
Yarevsky, E. (2016) Scattering problem and resonances for three-body Coulomb quantum systems: Parallel calculations. EPJ Web of Conferences, 108, article 02046. https://doi.org/10.1051/epjconf/201610802046 (In English)
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Copyright (c) 2025 Svetlana A. Yakovleva, Vsevolod A. Vahrushev, Ilya G. Stepanov, Andrey K. Belyaev
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