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- W2088009741 abstract "In this work we study the transmission of atomic hydrogen across a fluorinated boron-substituted coronene radical (C(19)H(12)BF(6)) as a model for partially fluorinated and boron-doped nanotubes or fullerenes. Complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods are employed to calculate the potential energy surfaces for both ground and excited electronic states, and one-dimensional R-matrix propagation is utilized to investigate the transmission/reflection dynamics of atomic hydrogen, through the central six-member ring of the fluorinated boron-substituted coronene radical. The quantum scattering includes resonance effects as well as non-adiabatic transitions between the ground and excited electronic states. Within the sudden approximation, both centre and off-centre approach trajectories have been investigated. Implications for atomic hydrogen encapsulation by carbon nanotube and fullerene are discussed." @default.
- W2088009741 created "2016-06-24" @default.
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- W2088009741 date "2009-03-18" @default.
- W2088009741 modified "2023-09-25" @default.
- W2088009741 title "Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical" @default.
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- W2088009741 doi "https://doi.org/10.1088/0953-8984/21/14/144209" @default.
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