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Quantum chemical calculations for the dissociative recombination of HCN + and HNC +

✍ Scribed by Talbi, D; Padellec, A Le; Mitchell, J B A

Book ID
121688805
Publisher
Institute of Physics
Year
2000
Tongue
English
Weight
160 KB
Volume
33
Category
Article
ISSN
0953-4075

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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