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Variation-perturbation treatment of the hydrogen bond between water molecules

✍ Scribed by Jeziorski, Bogumił; van Hemert, Marc


Book ID
111909966
Publisher
Taylor and Francis Group
Year
1976
Tongue
English
Weight
1005 KB
Volume
31
Category
Article
ISSN
0026-8976

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📜 SIMILAR VOLUMES


On the hydrogen bonding between water an
✍ Lucjan Piela 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 368 KB

The hydrogen bond N...H-0 between the water and ammonia molecules has been investigated ab initio using the SCF LCAO MO method. The minimal and extended basis sets of Slater type o:bitak were used. it was found that the energy of the hydrogen bond is equal to 6.44 kcal/mole and the equilibrium separ

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✍ Jeanne G.C.M. Van Duijneveldt-van de Rijdt; Frans B. Van Duijneveldt 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 353 KB

## In previous perturbation calculations on the hydrogen bond [6) the short-range repulsion was serious-Iy underestimated. It is shown that this can be remedied by choosing a more realistic mode1 system and using exact 3-centre integrals.