Can I read Ab Initio-Based Global Potential Energy Surface and Reaction Dynamics for H 2 S + C on EtoBox?

Ab Initio-Based Global Potential Energy Surface and Reaction Dynamics for H 2 S + C by Masoumpour, Marziyeh Sadat; Daryanavard, Marzieh is a Chemistry article available to read on EtoBox.

What is Ab Initio-Based Global Potential Energy Surface and Reaction Dynamics for H 2 S + C about?

Dynamics of the reaction of hydrogen sulfide, H 2 S(X 1 A 1 ), with ground-state atomic carbon, C( 3 P j ), was investigated over the interpolated ab initio-based potential energy surface using the quasi-classical trajectory (QCT) simulation. The reaction probability and total reactive cross section were calculated at a wide range of collision energies from 2.6 to 78.8 kJ mol -1 . The total rate constant of the reaction was calculated using collision theory. The energy distribution for the formation of main products (HCS/HSC + H) was also investigated. At 44.6 kJ mol -1 collision energy, approximately 39.5 and 12% of the total available energy were released to translational and rotational energy levels of the HCS + H products, respectively, while for HSC + H, these values were found to be about 61.6 and 25.7% of the total available energy. The remaining total energy was deposited in the vibrational modes of the products.

Who reads Ab Initio-Based Global Potential Energy Surface and Reaction Dynamics for H 2 S + C?

Author

Masoumpour, Marziyeh Sadat; Daryanavard, Marzieh

Publisher

American Chemical Society; American Chemical Society (ACS) (ISSN 1089-5639)

Published

2020

Language

EN

Field

Chemistry (Physical Sciences)