Theoretical study on HNC(1Σ) production from the C2(X1Σg+)+NH(X3Σ-) reaction

The mechanism and dynamics of the reaction of C2(X1Σg+) with NH(X3Σ−) have been investigated using electronic structure methods. The CASPT2 calculations show that C2 can add to NH without a barrier. Several intermediates involved in the reaction on the lowest triplet potential energy surface were optimized at the B3LYP level and then the potential energy diagram was refined at more accurate levels of theory. In order to understand the reaction dynamics more quantitatively, direct dynamics calculations have been performed at the B3LYP level. It has been found that the HNC molecule is efficiently produced from the C2 + NH reaction.

Graphical abstractElectronic structure calculations show that the HNC molecule, which is a key molecule in the interstellar clouds, is efficiently produced from the C2(X1Σg+)+NH(X3Σ-) reaction on the lowest triplet potential energy surface.Download full-size image