Rate coefficients for the process CS(v) + He -> CS(v-Delta v) + He with Delta v = 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) model, trained on the MQC rate coefficients. The reliability of the MQC method was first verified by comparing the new MQC results with initially state-selected ro-vibrational rate coefficients up to v = 2 computed with the vibrational close-coupling infinite-order sudden (VCC-IOS) method [F. Lique and A. Spielfiedel, Astron. Astrophys., 2007, 462, 1179] employing the same potential energy surface (PES). To enable calculations for higher vibrationally excited states, a new analytical PES was developed that is suitable even under large bond distortions.
Vibrational relaxation rate coefficients in CS-He collisions up to the dissociation limit: mixed quantum-classical calculations and neural network predictions
Pezzella, M;Storchi, L;Coletti, C
2026-01-01
Abstract
Rate coefficients for the process CS(v) + He -> CS(v-Delta v) + He with Delta v = 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) model, trained on the MQC rate coefficients. The reliability of the MQC method was first verified by comparing the new MQC results with initially state-selected ro-vibrational rate coefficients up to v = 2 computed with the vibrational close-coupling infinite-order sudden (VCC-IOS) method [F. Lique and A. Spielfiedel, Astron. Astrophys., 2007, 462, 1179] employing the same potential energy surface (PES). To enable calculations for higher vibrationally excited states, a new analytical PES was developed that is suitable even under large bond distortions.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
