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A CNDO calculation of the hydrogen bond and the blue shift in formaldehyde-water

✍ Scribed by W.H. De Jeu

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
289 KB
Volume
7
Category
Article
ISSN
0009-2614

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✦ Synopsis

A CNDC calculation is performed on formaldehyde and formaldehyde-water in the ground state and in the lowest excited state.

The Ii bonds in the ground state and in the excited state are very similar although the latter is a little weaker.

This difference corresponds to the blue shift th the n -7;-' transition in lrhich the Franck-Condon principle seems to play only 8 minor role.

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Blue-shifting hydrogen bond in the benze
Blue-shifting hydrogen bond in the benzene–benzene and benzene–naphthalene complexes
✍ Jose M. Hermida-Ramón; Ana M. Graña 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 208 KB

## Abstract __Ab initio__ complete optimizations at MP2/6‐31++G\*\* level have been performed in the T‐shaped geometry of the benzene–benzene and benzene–naphthalene complexes. To check the effect of the basis set superposition error (BSSE), optimizations have been done in the BSSE corrected and BS