Dissociative adsorption at finite temperature: multiconfiguration vector description of the reduced density matrix

摘要: Abstract The dissociative adsorption of a diatomic molecule on moving metal surface is described using the density matrix. By writing full system-bath wavefunction in multiconfiguration form and performing thermal averages analytically, reduced matrix can be computed exactly by evolving several coupled wave vectors. usual weak-coupling Markov-bath assumptions are avoided. Exact approximate calculations implemented for case D 2 dissociation model Cu surface, at high energies over wide range temperatures, with promising results.