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Ab initio Calculations on Supramolecular Systems

✍ Scribed by Schatz, Jürgen


Book ID
115532603
Publisher
CRC Press
Year
2004
Weight
240 KB
Series
undefined series for scimag
Category
Article

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📜 SIMILAR VOLUMES


Ab initio calculations on porphin
✍ Jan Almlöf 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 419 KB

## Abstract __Ab initio__ SCF calculations are reported for the porphin molecule. The positions of the central protons have been optimized, and the equilibrium geometry is found to be a linear NH ⃛ HN arrangement. The NH vibrational frequencies have been computed and are compared to experimentally