Investigation of exchange reactions CO + N, CN + O and NO + C mechanism for conditions of Mars atmosphere entries

Abstract

The mechanism of exchange reactions CO(X 1  + ) + N( 4 S)  CN(X 2  + ) + O( 3 P), CO(X 1  + ) + N( 4 S)  NO(X 2 ) + C( 3 P), CN(X 2  + ) + O( 3 P)  NO(X 2 ) + C( 3 P), proceeding under the conditions of entry into the atmosphere of Mars, was investigated on the basis of DFT modeling. As a result of calculating the potential energy surface for the system under consideration, reaction paths, transition states, intermediate complexes and the corresponding vibration frequencies and energy characteristics were found. It is shown that the mechanisms of all reactions are multistage, and go through the formation of several consecutive intermediate complexes. The rate constants of all the elementary stages of the studied reactions were calculated in a wide temperature range.