Abstract
In the present work, the energy relaxation process in doped solid matrices is studied. The photoexcitation of NO molecule to its first electronic Rydberg state, being trapped in argon, neon and parahydrogen (pH2) cryogenic solids, is considered. Classical molecular dynamics (MD) simulations were used by applying a quantum correction for the temperature using anharmonic approach. Potential energy surfaces (PESs) recently performed for the NO–Ne, NO–Ar and NO–H2 systems have been used, with the aim to describe the dynamical response of the solid matrices upon NO photoexcitation. MD simulations partially reproduced the experimental results. In the case of the NO–Ne system, the results totally agree with a previous work. These are the first results for NO–H2 system using MD simulations with an ab initio PES.
Published Version
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