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Beyond Born-Oppenheimer constructed diabatic potential energy surfaces for F + H2reaction
B. Mukherjee, K. Naskar, S. Mukherjee, S. Ravi, K.R. Shamasundar, , S. Adhikari
Published in American Institute of Physics Inc.
PMID: 33167635
Volume: 153
Issue: 17
First principles based beyond Born-Oppenheimer theory has been implemented on the F + H2 system for constructing multistate global diabatic Potential Energy Surfaces (PESs) through the incorporation of Nonadiabatic Coupling Terms (NACTs) explicitly. The spin-orbit (SO) coupling effect on the collision process of the F + H2 reaction has been included as a perturbation to the non-relativistic electronic Hamiltonian. Adiabatic PESs and NACTs for the lowest three electronic states (12A′, 22A′, and 12A″) are determined in hyperspherical coordinates as functions of hyperangles for a grid of fixed values of the hyperradius. Jahn-Teller (JT) type conical intersections between the two A′ states translate along C2v and linear geometries in F + H2. In addition, A′ and A″ states undergo Renner-Teller (RT) interaction at collinear configurations of this system. Both JT and RT couplings are validated by integrating NACTs along properly chosen contours. Subsequently, we have solved adiabatic-to-diabatic transformation (ADT) equations to evaluate the ADT angles for constructing the diabatic potential matrix of F + H2, including the SO coupling terms. The newly calculated diabatic PESs are found to be smooth, single-valued, continuous, and symmetric and can be invoked for performing accurate scattering calculations on the F + H2 system. © 2020 Author(s).
About the journal
JournalData powered by TypesetJournal of Chemical Physics
PublisherData powered by TypesetAmerican Institute of Physics Inc.
Open AccessNo