Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition

Authors

Nathan J. DeYonker, University of Georgia
Yukio Yamaguchi, University of GeorgiaFollow
Wesley D. Allen, University of Georgia
Chaeho Pak, University of Georgia
Henry F. Schaefer, University of Georgia
Kirk A. Peterson, Washington State University Pullman

Abstract

The multireference and restricted open-shell single-reference electronic structure theory, optimum structures and spectroscopic properties of low-lying electronic states of FeNC and FeCN were discussed. On the ground state surface, FeNC and FeCN are nearly isoenergetic. The classical barrier for the FeNC→FeCN isomerization is about 6.5 kcalmol -1. It was found that both FeNC and FeCN have 6δ ground electronic states.

Publication Title

Journal of Chemical Physics

Recommended Citation

DeYonker, N., Yamaguchi, Y., Allen, W., Pak, C., Schaefer, H., & Peterson, K. (2004). Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition. Journal of Chemical Physics, 120 (10), 4726-4741. https://doi.org/10.1063/1.1636719