首页|Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

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  • NSTL
  • Elsevier
In this work, we present the efficient combination of Smolyak representations with time independent quantu m mechanical approach using absorbing bounda r y conditions for the cumulative reaction probability calculations of a multidimensional reactive scattering problem. Ou r approach uses both kinds of Smolyak representations (finite basis and grid) which drastically reduces the size of the basis representation for the cumulative reaction operator. The cumulative reaction probability is thus obtained by solvin g the eigenvalue problem within the context of reaction path Hamiltonian using the compact Smolyak basis combined with an iterative Lanczos al-gorithm. Benchmark calculations are presented for reactive scattering models with a linear reaction coordinate and applied to a 25D model highlighting the efficiency of the present approach for multidimensional reactive processes.

Quantum chemical reactive scatteringTime independent methodGreen&rsquos function operator with absorbing&nbspboundary conditionsSmolyak basisCumulative reaction probabilityDISCRETE VARIABLE REPRESENTATIONCUMULATIVE REACTION PROBABILITYQUANTUM-MECHANICAL CALCULATIONCROSS-SECTIONSRATE-CONSTANTDYNAMICSSYSTEMS

Dupuy, Lucien、Lauvergnat, David、Scribano, Yohann

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Univ Montpellier

Univ Paris Saclay

2022

10.1016/j.cplett.2021.139241

Chemical Physics Letters

Chemical Physics Letters

EISCI
ISSN：0009-2614
年,卷(期)：2022.787
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