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Theoretical study of the H2O2CO hydrogen-bonded ternary complexes

✍ Scribed by Jan Lundell; Markku Räsänen; Zdzislaw Latajka

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
533 KB
Volume
222
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carbons. An energy decomposition analysis was performed on various complexes in order to study the nature of the intermolecular interactions. The co-operative effects in the different species are found to be negligible.

📜 SIMILAR VOLUMES

Molecular orbital studies of hydrogen bo
Molecular orbital studies of hydrogen bonds. IV. Hydrogen bonds in excited states of H2CO with H2O
✍ Suehiro Iwata; Keiji Morokuma 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 415 KB

Ab initio calculations for the interacting system of lower excited states of planar and bent HzCO with B?O have been carried out with a minimum basis set, using the recently proposed electron-hole potential method The blue shifts of the n-z\* transition are evaiuated as I100 and 142Q cm-\* ' .or th