期刊
JOURNAL OF CHEMICAL PHYSICS
卷 153, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0021885
关键词
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资金
- IACS
- CSIR, India [09/080(1068)/2018-EMR-I, SPM-07/080(0250)/2016-EMR-I]
- SERB [EMR/2016/000684, CRG/2019/000793]
First principles based beyond Born-Oppenheimer theory has been implemented on the F + H-2 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 + H-2 reaction has been included as a perturbation to the non-relativistic electronic Hamiltonian. Adiabatic PESs and NACTs for the lowest three electronic states (1(2)A ', 2(2)A ', and 1(2)A '') 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 C-2v and linear geometries in F + H-2. 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 + H-2, 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 + H-2 system.
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