Physical chemistry chemical physics : PCCP
Vibrational relaxation rate coefficients in CS-He collisions up to the dissociation limit: mixed quantum-classical calculations and neural network predictions.
Marco Pezzella, Fernando Pirani, Massimiliano Bartolomei, Qizhen Hong, François Lique, Loriano Storchi, Cecilia Coletti
Published: 202610.1039/d5cp04424c
Abstract
Rate coefficients for the process CS(v) + He → CS(v-Δv) + He with Δv = 1, 2, 3 and for v up to 45 were calculated in the 80-5000 K temperature using a mixed quantum-classical (MQC) method. The dataset was then completed using a Neural Network (NN) mo…
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