[en] Computer molecular dynamics has been used to study the time evolution of the energy of diatomic molecules embedded in a monatomic host lattice when the system is shock loaded. Center-of-mass, rotational, and internal energies were each monitored. For H₂ and CH groups in an iron host, the results demonstrate rapid and violent internal excitation of a totally athermal nature. The origins of this are discussed as are the reasons for the absence of a similar effect for a CH group in a carbon lattice. From these results for diatomic systems it is argued that large molecules, similarly treated, may easily be excited to the point of rupture. If they are so situated (e.g., at or near a surface) that during, or shortly after, excitation they escape from the lattice, they will rupture rather than de-excite and thus generate molecular fragments (e.g., free radicals) which could, in the case of an explosive system, serve to initiate detonation