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Using computed infrared intensities for fast computation of vibrational spectra

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Abstract

The Adaptive Vibrational Configuration Interaction (A-VCI) algorithm is an iterative pro-cess able to compute the spectrum of an Hamiltonian operator, using a discretization basisas small as possible. In this work, we show how this algorithm can handle more sophis-ticated operators, which ro-vibrational Coriolis coupling terms. In order to overcome theincrease of computing and storage resources needed due to this enrichment, the InfraRed(IR) intensities are computed and used as a criterion to select only the eigenstates corre-sponding to IR active vibrational states. The benefits of this new approach are presentedfor a few well studied molecular systems (H2O, H2CO, CH2NH, CH3CN, C2H4O), and itis ultimately applied to a 10-atom molecule (C4H4N2)
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Dates and versions

hal-02518243 , version 1 (25-03-2020)

Identifiers

  • HAL Id : hal-02518243 , version 1

Cite

Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for fast computation of vibrational spectra. 2019. ⟨hal-02518243⟩
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