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°
β¦ LIBER β¦
An analytical fit to an accurate ab initio (1A1) potential surface of H2O
β Scribed by Michael J. Redmon; George C. Schatz
- Book ID
- 103663996
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 819 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0301-0104
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