Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
98 (1993), S. 2844-2847
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Reactions of SiHn(n=1–4) with a fluorine atom were studied by using an ab initio molecular orbital method [fourth-order Møller–Plesset (MP4/6-21G**//second-order Møller–Plesset MP2/6-21G**)]. Structures of the transition states were determined. In the cases of SiH3+F and SiH+F, fluorine atom addition to a silicon atom was a favorable reaction at the singlet state and abstraction of a hydrogen by a fluorine atom was a favorable route at the triplet state. Abstraction of a hydrogen was also favorable at the doublet state in the case of SiH2+F. A selection rule of these reactions on the basis of the atomic spin density on each atom was proposed. The selection rule proposed was proved to also be applicable to the reaction CH3+F.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464113
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