Analysis of the HO 2 Vibrational Spectrum on an Accurate Ab Initio Potential Energy Surface †
✍ Scribed by Xu, Chuanxiu; Jiang, Bin; Xie, Daiqian; Farantos, Stavros C.; Lin, Shi Ying; Guo, Hua
- Book ID
- 121483470
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 482 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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## Abstract A three‐dimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum \_g^ +$) molecule is constructed from more than 7500 __ab initio__ points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMR
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 °