Ab initio calculations on the geometry of the dimethyl ether-boron trifluoride complex
โ Scribed by F. Hirota; Y. Koyama; S. Shibata
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 177 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0022-2860
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๐ SIMILAR VOLUMES
The equilibrium geometries of the molecules H,BNCX and HIBXCN (X =0, S, Se) have been calculated using second-order Moller-Plesset perturbation theory. All of the studied molecules are planar; HzBNCS and H,BNCSe have a linear, all others a bent frame. The potential energy curves of the BNC and BXC i
## Abstract __Ab initio__ calculations on the structure of pyrazole have been carried out at different levels of accuracy. At the HartreeโFock (HF) level, the performance of several basis sets, namely 3โ21G, 6โ31G, 6โ31G\*\*, and 6โ311G\*\* was investigated. The influence of electron correlation ef
The heights of the rotational barn-ers of the diselenide bridge in dimethyl diselenide have been calculated at the Hartree-Fock level with the 3-21G basis set. The minimum in the rotational potential energy function occurs at a torsional angle of 85.64". The bam'ers were determined by complete geome