Ab initio SCP and electron correlation calculations are reported for the singlet ground state of the tiilc compounds. These calculations confirm earlier findings that non-planar bridged Siz H a is the most stable structure. For protonated disilyne (Si,H$) a bridged Dab structure is tbc global minimu
The structure of protonated disilene
✍ Scribed by Hans-Joachim Köhler; Hans Lischka
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 267 KB
- Volume
- 98
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The open and c\ clic funns of Siz Hz luwe been calculated nt the SCF level and with inclusion of electron correlation energy. Our tinrti results indtcrtre that both structures are about equalIy stable. The proton affinity of disilene is &cuiated as 207 kral/nrol.
📜 SIMILAR VOLUMES
It is proposed, from an ab initio (4-316) SCF calculation. that the most stable forms of protonated thioforruaIdrh)de may be the C-protonated cotnple\es H$X?. The energygadient technique wa used for geometry optimir;ttion,and an cnerg) decomposition anal> sis was carried out to elucidate the ori@ of
Ab m111o SCT calcular~ons on the lowest smgkt and rrlplct st~11es of dadene and sdyldylene uwh atended bssls SCIS mcludmg polarrzatlon funcrlons are reported The rwsted orthogoxd structure for trlplct dlsdenc treated so far m the hterature corresponds to 3 uddls pouu of second order \hhcrcas the tru