Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.

Lenzen T, Eisfeld W, Manthe U (2019)
The Journal of chemical physics 150(24).

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
Vibronically and spin-orbit (SO) coupled diabatic potentials for the Cl(2P) + CH4 HCl + CH3 reaction are constructed based on a recently developed approach [T. Lenzen and U. Manthe, J. Chem. Phys. 150, 064102 (2019)]. Diabatic potentials and couplings describing the entrance channel of the reaction are obtained based on ab initio data using a diabatization by an ansatz scheme. A detailed investigation of the electronic structure in the entrance channel using multireference configuration interaction (MRCI), coupled cluster [CCSD/CCSD(T)], and SO-MRCI calculations is presented. Neural networks using permutationally invariant polynomials as inputs are employed to represent the elements of the diabatic potential energy matrix. The same set of diabatic states is also used in the transition state region and all four exit channels. Here, the lowest adiabatic potential energy surface (PES) derived from the diabatic model is chosen to reproduce an adiabatic PES recently developed by Li and Guo. The accuracy of the resulting PES is evaluated, and the properties of the newly developed coupled diabatic potentials are analyzed in detail.
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Zeitschriftentitel
The Journal of chemical physics
Band
150
Ausgabe
24
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Lenzen T, Eisfeld W, Manthe U. Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics. 2019;150(24).
Lenzen, T., Eisfeld, W., & Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics, 150(24). doi:10.1063/1.5109877
Lenzen, T., Eisfeld, W., and Manthe, U. (2019). Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics 150.
Lenzen, T., Eisfeld, W., & Manthe, U., 2019. Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics, 150(24).
T. Lenzen, W. Eisfeld, and U. Manthe, “Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.”, The Journal of chemical physics, vol. 150, 2019.
Lenzen, T., Eisfeld, W., Manthe, U.: Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl. The Journal of chemical physics. 150, (2019).
Lenzen, Tim, Eisfeld, Wolfgang, and Manthe, Uwe. “Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.”. The Journal of chemical physics 150.24 (2019).

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