𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A theoretical study of the electronic spectrum of terthiophene

✍ Scribed by Mercedes Rubio; Manuela Merchán; Enrique Ortí; Björn O. Roos

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
652 KB
Volume
248
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic spectrum of planar 2,2':5',2"-terthiophene has been studied using multiconfigurational second-order perturbation theory. Four valence states are located below the first dipole-allowed Rydberg state. The computed excitation energies (11B2:2.86 eV; 21A]: 3.71 eV; 21B2:4.44 eV; 31A~: 4.96 eV) are in agreement with experiment. The first transition results mainly from the HOMO-~LUMO single electron promotion and represents the most prominent feature of the spectrum. Comparisons are made with other theoretical calculations and between the electronic spectra of terthiophene and bithiophene.

📜 SIMILAR VOLUMES

A theoretical study of the electronic sp
A theoretical study of the electronic spectrum of thiophene
✍ Luis Serrano-Andrés; Manuela Merchán; Markus Fülscher; Björn O. Roos 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 926 KB

The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended AN0 basis sets. The calculations comprise four singlet valence excited states and the 3s3p3d Rydberg series. The lowest triplet states were included and some n-n\* and n-ti st

A theoretical study of the electronic sp
A theoretical study of the electronic spectrum of biphenyl
✍ Mercedes Rubio; Manuela Merchán; Enrique Ortí; Björn O. Roos 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 753 KB

The electronic spectrum of biphenyl in the energy range up to 6.0 eV has been studied using multiconfigurational secondorder perturbation theory (CASPT2) and a basis set of ANO type, including polarization functions on all carbon atoms. The calculated spectrum gives conclusive assignments to all val

A theoretical study of the electronic sp
A theoretical study of the electronic spectrum of CCl2
✍ Tae-Kyu Ha; H.-U. Gremlich; R.E. Bühler 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 304 KB

## Ab initio confgumtion interaction crdculations for some Iowv-lying electronic states of the ditiorocabene radical (CCh) h&e been Mied out. The UV absorption band st 330 nm (3.76 eV) obtained by the puke radioIysis experiment is confiiect and assigszed to the 'Al -IBt txmsition. The c&t&ted tran

The electronic spectrum of silicon diflu
The electronic spectrum of silicon difluorid. A theoretical study
✍ Bernd Wirsam 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 323 KB

Ab initio SCF and Cl calculations f@ the potential curves of the lower lying electronic states of the radical SiFz are carried out in order to obtain a theoretical description of the electronic spectrum of this system.