## Abstract __Ab initio__ calculations [MP2, MP4SDTQ, and QCISD(T)] using different basis sets [6‐31G(d,p), cc‐pVXZ (X = D, T, Q), and aug‐cc‐pVDZ] and density functional theory [B3LYP/6‐31G(d,p)] calculations were carried out to study the OCS · (CO~2~)~2~ van der Waals trimer. The DFT has proved i
✦ LIBER ✦
Ab initio study of the Br([sup 2]P)–HBr van der Waals complex
✍ Scribed by Toboła, R.; Chałasiński, G.; Kłos, J.; Szczęśniak, M. M.
- Book ID
- 118066078
- Publisher
- American Institute of Physics
- Year
- 2009
- Tongue
- English
- Weight
- 731 KB
- Volume
- 130
- Category
- Article
- ISSN
- 0021-9606
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Ab initio calculations at the MP2 level have been carried out for two most stable neutral isomers of van der Waals dimer (CH 3 I) 2 and for their ionized forms. It was found within MP4(SDTQ)//MP2 approach that neutral head-to-tail HT isomer (dimerization energy )778 cm À1 ) is more stable than head-