I-C-3 Ab Initio MO Studies of Si₄NO⁺

Wen-Ning WANG (Fudan Univ. and IMS), Knag-Nian FAN (Fudan Univ.) and Suehiro IWATA

[Chem. Phys. Letters 273, 337 (1997)]

The isomers of Si₄NO⁺ cluster have been examined with ab initio MO calculations. The structures were determined at the MP2/6-31G* level of approximation, and their stability was verified by evaluating the harmonic frequencies. The most stable isomer of Si₄NO⁺ is a complex of a Si₃N⁺ ring and SiO, the structure of which is indicative of the eventual dissociation products, Si₃N⁺ + SiO. This is consistent with the experimental result of the Si_n⁺ + NO reaction leading to Si_n-1N⁺ + SiO fragments. A set of NO weakly adsorbed isomers was also located and verified to be easily yielded from Si₄⁺ + NO reaction.

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