𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study of the electronic spectrum of carbonyl cyanide

✍ Scribed by Charles H. Warren; Chorman Ching


Publisher
Springer
Year
1973
Tongue
English
Weight
405 KB
Volume
30
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Theoretical study on the vertical electr
✍ K. Vasudevan; F. Grein 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 495 KB

## Abstract __Ab initio__ self‐consistent‐field (SCF) and configuration interaction (CI) calculations on the ground and excited states of carbonyl fluoride (F~2~CO) were carried out at its experimental ground‐state equilibrium geometry. Vertical transition energies deduced from the CI results provi

A theoretical study of the electronic sp
✍ 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
✍ 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
✍ Mercedes Rubio; Manuela Merchán; Enrique Ortí; Björn O. Roos 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 652 KB

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~: 4.9