Article ID Journal Published Year Pages File Type
5381155 Chemical Physics Letters 2014 4 Pages PDF
Abstract
Sectional view of the adiabatic potential energy surfaces of the eight low-lying 1Σ+ states of LiNC as a function of the internuclear distance, R, between the Li and N atoms, obtained by ab initio calculations. The symmetry of LiNC was maintained in C∞v with a Li-N-C linear configuration and the C-N internuclear distance at that of the equilibrium geometry (0.117 nm). The dissociation limits are shown in the figure, and the state index is shown in the inset; the marks represent the adiabatic potential energies calculated, and interpolated with solid lines as guides for eyes. The scheme shows the two dissociation channels of the ground state of Li+ (NC−) into the ion-pair fragments, Li+ and CN−, and the neutral fragments, Li and CN.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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