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Ab Initio Benchmark Study of (2-Pyridone) 2 , a Strongly Bound Doubly Hydrogen-Bonded Dimer

✍ Scribed by Müller, Andreas; Losada, Martin; Leutwyler, Samuel

Book ID
126838762
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
179 KB
Volume
108
Category
Article
ISSN
1089-5639

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Ab initio study of the (SO2)(SO2− dimer:
Ab initio study of the (SO2)(SO2− dimer: structures involving a two-electron SO bond
✍ Nathalie Berthe-Gaujac; Yves Jean; François Volatron 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 310 KB

The structure of the (SO2) 2 dimer involving one or two S-O bonds has been investigated by means of ab initio calculations at the PUMP4/6-31 + G\*//UMP2/6-31 + G\* level. Two minima with one S-O bond are found; their formation energies are in reasonable agreement with experimental data. Two bifurcat