On the Jahn–Teller effect in the X∼2E electronic ground state of CH3F+
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DOI: 10.1016/j.chemphys.2016.09.011
Abstract: Abstract In view of recent experimental and theoretical developments, we revisit our earlier theoretical studies (Mahapatra et al., 2004, 2005) on the Jahn–Teller effect in the degenerate X ∼ 2 E electronic ground state of… read more here.
Keywords: state; electronic ground; teller effect; state ch3f ... See more keywords
Quantum and quasi-classical dynamics of the C(3P) + O2(3Σ−g) → CO(1Σ+) + O(1D) reaction on its electronic ground state
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DOI: 10.1039/d2cp02840a
Abstract: The dynamics of the C(3P) + O2(3Σ−g) → CO(1Σ+) + O(1D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical trajectory (QCT) simulations. For the moderate collision… read more here.
Keywords: state; reaction; electronic ground; dynamics reaction ... See more keywords
Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases
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DOI: 10.3390/molecules27217408
Abstract: In this paper, we extend the previously described general model for charge transfer reactions, introducing specific changes to treat the hopping between energy minima of the electronic ground state (i.e., transitions between the corresponding vibrational… read more here.
Keywords: electronic ground; charge transfer; transfer reactions; transfer ... See more keywords