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An accurate fit of the potential energy surface of the BeHF system

✍ Scribed by Alfredo Aguado; Carlos Sieiro; Miguel Paniagua


Book ID
113257673
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
809 KB
Volume
260
Category
Article
ISSN
0166-1280

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An accurate ab initio potential energy s
✍ Fu-Ming Tao; Zhiru Li; Yuh-Kang Pan πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 542 KB

We present an accurate calculation of the intermolecular potential surface for the van der Waals complex He-H20 using complete fourth-order MΒ’ller-Plesset perturbation theory (MP4) with an efficient basis set containing bond functions. The calculation gives a global minimum at R = 3.15 /~, 0 = 105 Β°