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Erping Sun, Junfeng Zhang, Rui Li, Qixiang Sun, Changli Wei, Haifeng Xu and Bing Yan Geometries, vibrational frequencies, and excitation energies of a series of fluorine-substituted carbenes, FCX (X = H, F, Cl, Br, and I): A high-level multireference configuration interaction study International Journal of Quantum Chemistry 114

Article first published online: 2 SEP 2013 | DOI: 10.1002/qua.24537

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Carbenes are important free radicals in a variety of chemical reactions. The electronic states of a series of fluorine-substituted carbenes (FCX) are studied using high-level multireference configuration interaction calculations. Although the choice of the basis set and spin-orbit effects have a minor effect on calculated energies, scalar relativistic effects are significant for heavyFCX. These comprehensive results shed light on the nature of FCX.

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