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An ab initio study of the formation and structure of H2CN+·N2

✍ Scribed by Tae-Kyu Ha; Minh Tho Nguyen

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
359 KB
Volume
97
Category
Article
ISSN
0009-2614

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✦ Synopsis

The energy difference between the HzCN*-N2 comples and its components, H2CN* 2nd N2. has been ulculated PS 89 and 6-4 kcal/mol by ab initio SW calculations employing the 4-31G and 6-31G** basis sets. These ~AICS agree with the previously estimated heat of formation of 7.65 kul/mol. The reaction pAthway of the ion-molecule reaction bctween H2CN+and N2 snd the structures of two stable reaction products have been studied in detail.

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