ausblenden:
Schlagwörter:
Physics; Chemical Physics; PACS numbers: 31.15.-p, 31.15.X-, 31.50.-x, 31.15.A-
Zusammenfassung:
In the conditional approach to molecular dynamics the electron-nuclear wavefunction is exactly decomposed into an ensemble of nuclear wavepackets governed by conditional time-dependent potential-energy surfaces (C-TDPESs) [G. Albareda, et al., Phys. Rev. Lett. 105, 123002 (2014)]. Employing a one-dimensional model system we show that for strong nonadiabatic couplings the C-TDPESs exhibit steps that bridge between piecewise adiabatic shapes. A detailed analysis of the steps sheds
light into the ultimate nature of electron-nuclear correlations and its comparison with the discontinuities that emerge in the exact factorization of the molecular wavefunction brings us to claim their universality in theories without Born-Oppenheimer potential-energy surfaces.
