𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Interpretation of the IR Spectrum of Propyne on Cu(111)

✍ Scribed by Valcárcel, A.; Ricart, J. M.; Illas, F.; Clotet, A.


Book ID
120252900
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
144 KB
Volume
108
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Theoretical Interpretation of the NiF Sp
✍ P. Carette; C. Dufour; B. Pinchemel 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 395 KB

We report a theoretical multiconfigurational calculation of the molecular electronic energy levels of the NiF molecule based on a ligand field model in which we have introduced the ligand polarizability. Results of the calculation show the extraordinary complexity of the low energy levels scheme of

Theoretical study of the IR absorption s
✍ Jean-Philippe Brunet; Richard A. Friesner; Robert E. Wyatt; Claude Leforestier 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 672 KB

The recursive generation method (RRGM) is used with large basis sets ( > 5000 states) to compute frequencies and relative intensities in the IR spectrum for HCN. Results are reported for the most intense lines below 12000 cm-' and comparisons are made with other theoretical and experimental results.