An ab initio study of the FCP potential energy surface
β Scribed by Yu-San Cheung; Wai-Kee Li
- Book ID
- 113258667
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 483 KB
- Volume
- 339
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
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°
## Abstract A threeβdimensional 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