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An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies

✍ Scribed by Klopper, Wim; Schütz, Martin; Lüthi, Hans P.; Leutwyler, Samuel


Book ID
120460100
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
647 KB
Volume
103
Category
Article
ISSN
0021-9606

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Potential energy surfaces in hyperspheri
✍ V. Aquilanti; S. Cavalli; G. Grossi; V. Pellizzari; M. Rosi; A. Sgamellotti; F. 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 488 KB

The direct ab initio generation of potential energy surfaces for an elementary chemical reaction is discussed from the viewpoint of its use in dynamical calculations within the hypenpherical coordinate framework. An example is given of the reaction 0( 'P ) + H2 +OH + H, for which kinetic paths (vall