Chemical Physics Letters, Vol.338, No.4-6, 317-322, 2001
Emission of SH radicals in solid krypton: mixed quantum-classical molecular dynamics simulations
Direct simulations of the specific features in the A(2)Sigma (+)(upsilon' = 0) --> X(2)Pi emission of SH radicals in solid krypton, namely, the appearance of two bands with different lifetimes, are carried out by using mixed quantum-classical molecular dynamics (MD). More evidence is provided to support the assignment of these two bands to different trapping sites of electronically excited SH in krypton, including estimates of the radiative lifetimes. The higher-energy emission with a shorter lifetime corresponds to a site with relatively foe movement of SH(A) inside the lattice. The emission at longer wavelengths and with longer lifetime originates from a site where one of the matrix atoms is attached to the guest molecule forming a transient complex SH(A) . Kr inside the solvation shell.