Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol
2014 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, Vol. 119, 34-41 p.Article in journal (Refereed) Published
The effects of the atomic basis set and of the exchange-correlation (XC). functional on the Inelastic Electron Tunneling (LET) 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(-1), (iii) triple-zeta 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.
Place, publisher, year, edition, pages
2014. Vol. 119, 34-41 p.
Vibrational spectra, Inelastic Electron Tunneling, First principles calculations, Infrared spectra
Other Chemistry Topics
IdentifiersURN: urn:nbn:se:kth:diva-140116DOI: 10.1016/j.saa.2013.05.025ISI: 000328809700006ScopusID: 2-s2.0-84888300942OAI: oai:DiVA.org:kth-140116DiVA: diva2:689596
QC 201401212014-01-212014-01-172014-01-21Bibliographically approved