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Using computed infrared intensities for fast computation of vibrational spectra

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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https://hal.inria.fr/hal-02518243
Contributor : Olivier Coulaud <>
Submitted on : Wednesday, March 25, 2020 - 10:05:11 AM
Last modification on : Tuesday, April 21, 2020 - 2:01:20 AM

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  • HAL Id : hal-02518243, version 1

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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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