Abstract
Electronically exciting the C-I stretch in the molecule chloroiodomethane CH2ClI embedded in a matrix of argon at 12 K can lead to an isomer, iso-chloroiodomethane CH2Cl-I, that features a chlorine iodine bond. By temporally probing the isomer at two different frequencies of 435 nm and 485 nm, multiple timescales for isomerization and vibrational energy relaxation were inferred [T. J. Preston, et al., J. Chem. Phys. 135, 114503 (2011)]. This relaxation is studied theoretically using molecular dynamics by considering 2 and 3 dimensional models. Multiple decay rate constants of the same order of magnitude as the experiment are observed. These decay rate constants are interpreted within the context of the Landau-Teller theory. Sensitivity of the decay rate constants on the bath and system parameters shed more light into the mechanism of vibrational energy relaxation.
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