Interaction of Cr and Cr+ with NO: a density functional study

The interaction of Cr and Cr+ with NO was investigated with the all-electron linear-combination-of-Gaussian-type-orbitals Kohn–Sham density functional theory. Several local minima on different potential energy surfaces were found. The lowest minima for CrNO and CrNO+ are doublet bent and triplet linear structures with binding energies of 61.9 and 43.2 kcal/mol, respectively. Correlation diagrams of the Kohn–Sham orbitals for the initial stages of the reaction are given. For the mechanisms of the reactions, charge transfer processes are suggested. The rate coefficient for the reaction Cr+NO obtained from the calculated molecular data is in good agreement with the observed value.