Accurate ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide
✍ Scribed by Małyszek, Paweł; Koput, Jacek
- Book ID
- 118762579
- Publisher
- John Wiley and Sons
- Year
- 2012
- Tongue
- English
- Weight
- 231 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0192-8651
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📜 SIMILAR VOLUMES
## 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
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v
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 °