Ab initio calculation of the electronic structure and the barrier to pyramidal inversion for H3S+
โ Scribed by Tokio Yamabe; Tatsuhiro Aoyagi; Shinichi Nagata; Hideki Sakai; Kenichi Fukui
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 468 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo
## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2ยฐ are predicted. The calculated vi
The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58ะ and 89.32ะ, respectively. The barriers
## Abstract The mechanism of the reaction of H with SiHCl~3~ has been investigated at high level of __ab initio__ molecular orbital theory. Theoretical analysis provides a conclusive evidence that the main process occurring in this reaction is the hydrogen abstraction from the SiโH bond, the abstra