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An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

✍ Scribed by Schreiber, Marko; Barbatti, Mario; Zilberg, Shmuel; Lischka, Hans; González, Leticia

Book ID
126009221
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
153 KB
Volume
111
Category
Article
ISSN
1089-5639

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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