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This paper sets out a robust methodology for modelling spectra of polyatomicmolecules produced in reactive or dissociative environments, with vibrationalpopulations outside local thermal equilibrium (LTE). The methodology is basedon accurate, extensive ro-vibrational line lists containing transitions withhigh vibrational excitations and relies on the detailed ro-vibrationalassignments. The developed methodology is applied to model non-LTE IR andvisible spectra of silylene (SiH$_2$) produced in a decomposition of disilane(Si$_2$H$_6$), a reaction of technological importance. Two approaches fornon-LTE vibrational populations of the product SiH$_2$ are introduced: asimplistic 1D approach based on the Harmonic approximation and a full 3D modelincorporating accurate vibrational wavefunctions of SiH$_2$ computedvariationally with the TROVE (Theoretical ROVibrational Energy) program. Weshow how their non-LTE spectral signatures can be used to trace differentreaction channels of molecular dissociations.

Modelling the non-local thermodynamic equilibrium spectra of silylene (SiH2)