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A comparative theoretical study of the C2N+ and SiCN+ ions and their formation processes

✍ Scribed by A. Largo-Cabrerizo; C. Barrientos

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
578 KB
Volume
148
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations at the HF/6-31G* level have been carried out to determine the molecular structure of the isomers of GIN+ and SiCN+, followed by correlated calculations at the MP4 level. CNC+ and SiNC+ are found to be more stable than CCN+ and SiCN', respectively. Isomerization barriers of 29.5 and 8.7 kcal/mol are found in each case. A theoretical estimation of the enthalpies for the reactions of C" with HCN and HNC, Si+ with HCN and HNC, and C+ with HSiN and HNSi is provided, and on the basis of our results the possibility of these reactions occurring in interstellar space is discussed.

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