𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Study of the Electronic Spectrum of Imidazole †

✍ Scribed by Serrano-Andrés, Luis; Fülscher, Markus P.; Roos, Björn O.; Merchán, Manuela

Book ID
120464129
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
347 KB
Volume
100
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

📜 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