Using computed infrared intensities for fast computation of vibrational spectra - Inria - Institut national de recherche en sciences et technologies du numérique Accéder directement au contenu
Pré-Publication, Document De Travail Année : 2019

Using computed infrared intensities for fast computation of vibrational spectra

Résumé

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)
Fichier principal
Vignette du fichier
avci3.pdf (430.98 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

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

Identifiants

  • HAL Id : hal-02518243 , version 1

Citer

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

Partager

Gmail Facebook X LinkedIn More