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Article Dans Une Revue Advances in Quantum Chemistry Année : 2021

Multicenter integrals involving complex Gaussian-type functions

Résumé

Multicentric integrals that involve a continuum state cannot be evaluated with the usual quantum chemistry tools and require a special treatment. We consider an initial molecular bound state described by multicenter spherical or cartesian Gaussian functions. An electron ejected through an ionization process will be described by an oscillating continuum wavefunction that enters the matrix element necessary for cross section calculations. Within a monocentric approach, we have recently shown how such integrals can be evaluated analytically by using a representation of the continuum state by a set of complex Gaussian functions. In this work we tackle the multicentric situation. The method, developed in either spherical or cartesian coordinates, and validated by numerical tests, makes use of existing mathematical tools extended to the complex plane.
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hal-03431538 , version 1 (25-11-2021)

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Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani. Multicenter integrals involving complex Gaussian-type functions. Advances in Quantum Chemistry, 2021, New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes, 83, pp.287-304. ⟨10.1016/bs.aiq.2021.05.006⟩. ⟨hal-03431538⟩
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