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Quantum mechanical calculations of the HCN-HNC isomerization

โœ Scribed by Booth, D.; Murrell, J.N.


Book ID
111858804
Publisher
Taylor and Francis Group
Year
1972
Tongue
English
Weight
322 KB
Volume
24
Category
Article
ISSN
0026-8976

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We report ab initio calculations of the minima and transition states of the HCN ~ HNC isomerization in the X(P~) and A(/~') electronic states, and the A-X transition moment in the neighborhood of the HNC isomer. The HNC(A) potential is fit to a fourth-order Simons-Parr-Finlan force field, and the nu