A tri-atomic Renner-Teller system entangled with Jahn-Teller conical intersections
نویسندگان
چکیده
منابع مشابه
Renner-Teller/Jahn-Teller intersections along the collinear axes of polyatomic molecules: C2H2 + as a case study.
Recently we discussed the Renner-Teller effect in triatomic molecules [J. Chem. Phys. 125, 094102 (2006)]. In that article the main message is that the Renner-Teller phenomenon, just like the Jahn-Teller phenomenon, is a topological effect. Now we extend this study to a tetra-atomic system, namely, the C(2)H(2) (+) ion, for which topological effects are revealed when one atom surrounds the tria...
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The ground and electronically excited states of cyclic N(3) (+) are characterized at the equilibrium D(3h) geometry and along the Jahn-Teller distortions. Lowest excited states are derived from single excitations from the doubly degenerate highest occupied molecular orbitals (HOMOs) to the doubly degenerate lowest unoccupied molecular orbitals (LUMOs), which give rise to two exactly and two nea...
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For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only the first-order but also the second-order nonadiabatic couplings (NACs) is required. Here, we propose a method to efficiently calculate the second-order NAC from time-dependent density functional theory (TDDFT), on the basis of the Casida ansatz adapted for the computation of first-order NA...
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The Jahn-Teller theorem predicts that orbitally degenerate complexes in solids can lower their energy by a distortion which lowers their symmetry. Exact degeneracy is not necessary for this instability; usually it suffices if the actual separation of the energy levels involved is less than the energy reduction which would result if they were exactly degenerate. We discuss various cases of accid...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4773352