We present an accurate calculation of the intermolecular potential surface for the van der Waals complex He-H20 using complete fourth-order M¢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 °
✦ LIBER ✦
Dynamics of the endothermic reaction He+H+2 →HeH++H on an accurate ab initio potential-energy surface
✍ Scribed by Joseph, Tomi; Sathyamurthy, N.
- Book ID
- 126473575
- Publisher
- American Institute of Physics
- Year
- 1987
- Tongue
- English
- Weight
- 905 KB
- Volume
- 86
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.452273
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