Electronic State Representations At Molecular Potential Pseudocrossings
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arXiv:1705.08104v3 [physics.chem-ph] 14 Jul 2017
(trough) in the ground-state adiabatic potential energy surface (APES) (Fig. 2), the vibronic ground-state is Figure 1. E vibrational modes and electronic orbitals for a system with O h symmetry doubly degenerate, and the vibronic (pseudo)angular mo-mentum is quantized in odd half-integral units, thus indi-
1. Radiationless transitions
tion, the electronic energies of the ground state and the excited state, both of which are functions of the nuclear con guration, approach each other very closely. It is at this point that the electronic wave function can switch back into the ground state, without emitting a photon. The molecule then falls back into the ground state, or
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pseudo Jahn , providing a traditi- onal way for considering molecular spectroscopy. The labels G and T stand for the ground state and its twin state and describe diabatic spectroscopic states rather than reactants or products, the type of labels usually applied in considering aromatic and other spectroscopies.
pseudo-diabatic wavefunctions, each of the rest crossings represents the symmetry-allowed conical intersection. They are referred to characterization of the nonadiabatic dynamics of symmetry-breaking discussion later. Dynamicsofsymmetry-breaking To show the general mechanism of symmetry-breaking, several excited state dynamics are studied
Physically inspired deep learning of molecular excitations
representations of molecular resonances The deep convolutional neural network we propose is based on the SchNet framework28,50 and its architecture is illustrated in Fig. 1. In order to learn n molecular resonances with the conven-tional scalar SchNet model, n ML models, one for every elec-tronic state or resonance i need to be trained. In the
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Sep 18, 2019 referring to the integral cross sections explicitly. Most often a two-state description of the resonant process was used (Peek et a1 1968, Bottcher et,al 1971, Bottcher and Oppenheimer 1972, Sinha and Bardsley 1976, Olson 1972, Melius and Goddard 1972, Perel 1970, Perel et a1 1969, Dinterman and Delos 1977, Schmalz et a1 1979) but also
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Jul 24, 2019 Electronic density of doubly excited 1,3 P o states of the He isoelectronic series M Cortes, A Macias, F Martin et al.-Complete Z-correlation diagrams for doubly excited 1 S e states of the He isoelectronic series A Macias and A Riera-Recent citations Complete supermultiplet structures for the doubly excited intrashell resonances of H
Department of Chemistry, University of Warwick, Gibbet Hill
representations of molecular resonances The deep convolutional neural network we propose is based on the SchNet framework 28,47 and its architecture is illustrated in Fig. 1. In order to learn n molecular resonances with the conventional scalar SchNet model, n ML models, one for every electronic state or reso-nance i need to be trained.
Harmonic generation in ionizing systems by time-dependent
The parameters of the one-dimensional potential are chosen to fit hvo electronic states of the xenon atom. Numerical results indicate the existence of a correlation between harmonic generation and other non-linear effects occurring in this system such as avoided crossings of Floquet resonance stales as the field strength amplitude is varied.
Electronic structure with spin orbit calculations of the low
the considered internuclear distance range several crossings and avoided crossings have been recorded between the potential en-ergy curves of different electronic states; their positions r AC, the corresponding parent states and the energy difference DE AC be-tween the states (n +1)X/(n)X at these points are displayed in Ta-ble 1.
1 © 2018 IOP Publishing Ltd Printed in the UK Journal of Physics: Condensed Matter 1. Introduction Jahn Teller (JT) models [1, 2] explain a rich variety of phe