Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
Show others and affiliations
2014 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 119, 34-41 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
Vibrational spectra, Inelastic Electron Tunneling, First principles calculations, Infrared spectra
National Category
Other Chemistry Topics
Identifiers
URN: urn:nbn:se:kth:diva-140116DOI: 10.1016/j.saa.2013.05.025ISI: 000328809700006Scopus ID: 2-s2.0-84888300942OAI: oai:DiVA.org:kth-140116DiVA: diva2:689596
Note

QC 20140121

Available from: 2014-01-21 Created: 2014-01-17 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Luo, Yi

Search in DiVA

By author/editor
Lin, Li-LiLuo, Yi
By organisation
Theoretical Chemistry and Biology
In the same journal
Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy
Other Chemistry Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 43 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf