Non-adiabatic interactions in H  + C  system: An ab initio study

dc.contributor.author	Chahal, P
dc.contributor.author	Kumar, T.J. D
dc.date.accessioned	2024-07-12T13:00:50Z
dc.date.available	2024-07-12T13:00:50Z
dc.date.issued	2024-07-12
dc.identifier.uri	http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4695
dc.description.abstract	Abstract Diabatic surfaces generated for the ground state as well as for the first excited electronic state have been quantified for the C collision with H system employing the MRCI/aug-cc-pVQZ method. These collisions are significant in understanding the mechanism of energy transfer in astrophysics and molecular physics. For studying the dynamics of the interaction between the charge transfer and inelastic processes, properties such as non-adiabatic coupling matrix elements, and mixing angle have been determined. The computed surface and their properties will be useful in studying charge partitioning between the inelastic and charge transfer channels by wave packet quantum dynamics.	en_US
dc.language.iso	en_US	en_US
dc.subject	Diabatic surface	en_US
dc.subject	Non-adiabatic coupling matrix elements	en_US
dc.subject	Curve crossing	en_US
dc.subject	Mixing angle	en_US
dc.subject	small carbon chains	en_US
dc.title	Non-adiabatic interactions in H + C system: An ab initio study	en_US
dc.type	Article	en_US