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
Theoretical study of the singlet electronically excited states of N-4
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-2673-075X
2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 340, no 06-maj, 597-603 p.Article in journal (Refereed) Published
Abstract [en]

Vertical excitation energies for the lowest eleven singlet states of T-d N-4 were calculated using the TD-DFT method with the B3LYP functional, and at the EOM-CCSD level of theory. The vertical excitation energies for the five lowest-lying excited states were also obtained using the state-averaged CASSCF, CASPT2, CASPT3, and MRCI + Q methods. Our results show that the five lowest-lying states are of valence character. EOM-CCSD/d-aug-cc-pVTZ calculations predict that there are two weakly allowed optical transitions of T-2 symmetry at 10.44 and 10.82 eV. The transition to the third T-2 state, which is predicted to be at 10.89 eV, has an oscillator strength about one order of magnitude higher.

Place, publisher, year, edition, pages
2001. Vol. 340, no 06-maj, 597-603 p.
Keyword [en]
configuration-interaction calculations, density-functional thermochemistry, correlated molecular calculations, coupled-cluster method, gaussian-basis sets, excitation energies, perturbation-theory, scf method, tetraazatetrahedrane, tetrazete
Identifiers
URN: urn:nbn:se:kth:diva-20720ISI: 000169373800030OAI: oai:DiVA.org:kth-20720DiVA: diva2:339416
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Authority records BETA

Brinck, Tore

Search in DiVA

By author/editor
Brinck, Tore
By organisation
Chemistry
In the same journal
Chemical Physics Letters

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 24 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