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Characterization of the minimum energy path for CH(X 2Π) + N2 (X 1Σ+g) → HCN (X 1⩞+) + N (4S)

✍ Scribed by Stephen P. Walch

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
399 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

Previous work by Manaa and Yarkony has characterized the doublet-quartet crossing region for the title reaction. In the present work, the minimum energy pathways for addition of CH(%) to Nz on the doublet surface and for dissociation of HCNN to HCN+N(S) on the quartet surface are characterized using complete active space SCF(CASSCF) and internally contracted Cl(ICC1) methods. The doublet-quartet crossing region is found to be separated from reactants by a barrier of z 18 kcal/mol and from products by a barrier of % 23 kcal/mol.

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