Electronically nonadiabatic decomposition mechanisms of clusters of zinc and dimethylnitramine

A comparison of methods for theoretical photochemistry: Applications, successes and challenges

“…Increasing ring strain is also found to decrease the barrier to the conical intersection geometry. Bera et al [90][91][92] studied the excited state decomposition reactions of dimethylnitramine and corresponding clusters with Fe, Zn, and Al with CASSCF and RASSCF calculations. The calculations were able to find a variety of conical intersections between the relevant electronic excited states and determine which are dissociative and result in decomposition.…”