On the molecular structure of dichloromethyl- trichlorosilane, CHCl2SiCl3
✍ Scribed by Erzsébet Vajda; Tamás Székely; Magdolna Hargittai; A.K. Malstev; E.G. Baskir; O.M. Nefedov
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 355 KB
- Volume
- 73
- Category
- Article
- ISSN
- 0022-2860
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Molecular geometry optimization of % 'A, ground and several singlet and triplet excited states of SiCl, have been carried out at the RHF SCF level with 6-31G' basis set. For the ground 'Ai state, the computed bond length (R(Si-Cl) = 2.096 A), bond angle (KlSiCl = 101.19") and harmonic vibrational fr
## Abstract The radical‐molecule reaction mechanism of CHCl~2~ and CCl~3~ with NO~2~ have been explored theoretically at the B3LYP/6‐311G(d,p) and MC‐QCISD (single‐point) levels. For the singlet potential energy surface (PES) of CHCl~2~ + NO~2~ reaction, the association of CHCl~2~ with NO~2~ was fo