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Résumé
The effects of the atomic basis set and of the exchange-correlation (XC) functional on the Inelastic Electron Tunneling (IET) spectra have been investigated by considering the prototypical 1,4-benzenedithiol molecule. These studies have been completed by tackling the reliability of the same methods for predicting the IR absorption spectrum of the same molecule. The main conclusions are (i) the B3LYP XC functional is suitable to predict the relative vibrational frequencies, (ii) provided a scaling factor is used, the root mean square error on the vibrational frequencies goes down to 18 cm, (iii) triple-ζ basis sets and in particular the cc-pVTZ basis set is a good compromise between accuracy and computational needs, (iv) basis set effects on the IET intensities are larger than those of the XC functional, and (v) the cc-pVTZ, cc-pVQZ, and aug-cc-pVDZ basis sets provide consistent IET intensities.
langue originale | Anglais |
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Pages (de - à) | 34-41 |
Nombre de pages | 8 |
journal | Spectrochimica acta Part A-Molecular and Biomolecular Spectroscopy |
Volume | 119 |
Les DOIs | |
Etat de la publication | Publié - 1 janv. 2014 |
Empreinte digitale
Examiner les sujets de recherche de « Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol ». Ensemble, ils forment une empreinte digitale unique.Projets
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PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)
CHAMPAGNE, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17
Projet: Recherche
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TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN
BONIFAZI, D., CHAMPAGNE, B., FORENSI, S., SEGERIE, A. & Melinte, S.
1/09/09 → 31/08/14
Projet: Recherche
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique