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Vibrational excitation in the e+CO2 system: Nonlocal model of ΣΠ vibronic coupling through the continuum

Jan Dvořák; Karel Houfek; Martin Čížek

We present our model of the e+CO2 system that has been used to calculate the two-dimensional electron energy-loss spectrum of CO2 for incoming electron energies up to 5 eV reported in our Letter [Phys. Rev. Lett. 129, 013401 (2022)]. We derive the effective Hamiltonian that describes the nonlocal dynamics of CO2− within the full vibrational space and in the presence of the 2Σg+ virtual state and the Renner-Teller coupled 2Πu shape resonance. The electronic states are represented by three discrete states that interact directly with each other and also indirectly through the electronic continuum that consists of s and p partial waves. Based on our ab initio fixed-nuclei R-matrix calculations, parameters of the model are determined using a fitting procedure that utilizes the high symmetry of the system. The topology of the resulting complex potential energy surfaces is discussed. The model is constructed in such a way that the Hamiltonian expressed in a harmonic vibrational basis of the neutral molecule is a sparse matrix which enabled us to solve the multidimensional dynamics of vibrational excitation using iterative methods based on Krylov subspaces.
journal:Phys. Rev. A
grants:Electron-driven atomic and molecular processes - development of ab initio methods, GAČR 19-20524S; 2019-2021; hlavní řešitel: Martin Čížek
physreva105(2022)062821.pdf (2351.41 kB)

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