Geometrical phase driven predissociation: Lifetimes of 2^2 A' levels of H_3

We discuss the role of the geometrical phase in predissociation dynamics of vibrational states near a conical intersection of two electronic potential surfaces of a D_{3h} molecule. For quantitative description of the predissociation driven by the coupling near a conical intersection, we developed a method for calculating lifetimes and positions of vibrational predissociated states (Feshbach resonances) for X_3 molecule. The method takes into account the two coupled three-body potential energy surfaces, which are degenerate at the intersection. As an example, we apply the method to obtain lifetimes and positions of resonances of predissociated vibrational levels of the 2^2 A' electronic state of the H_3 molecule. The three-body recombination rate coefficient for the H+H+H -> H_2+H process is estimated.Comment: 4 pages, 4 figure

Empirically testing <i>Tonnetz</i>, voice-leading, and spectral models of perceived triadic distance

We compare three contrasting models of the perceived distance between root-position major and minor chords and test them against new empirical data. The models include a recent psychoacoustic model called spectral pitch class distance, and two well-established music theoretical models – Tonnetz distance and voice-leading distance. To allow a principled challenge, in the context of these data, of the assumptions behind each of the models, we compare them with a simple “benchmark” model that simply counts the number of common tones between chords. Spectral pitch class and Tonnetz have the highest correlations with the experimental data and each other, and perform significantly better than the benchmark. The voice-leading model performs worse than the benchmark. We suggest that spectral pitch class distance provides a psychoacoustic explanation for perceived harmonic distance and its music theory representation, the Tonnetz. Scores and MIDI files of the stimuli, the experimental data, and the computational models are available in the online supplement

Theory of dissociative recombination of highly-symmetric polyatomic ions

A general first-principles theory of dissociative recombination is developed for highly-symmetric molecular ions and applied to H$_3$O$^{+}$ and CH$_3^+$, which play an important role in astrophysical, combustion, and laboratory plasma environments. The theoretical cross-sections obtained for the dissociative recombination of the two ions are in good agreement with existing experimental data from storage ring experiments

Optimal Topological Test for Degeneracies of Real Hamiltonians

We consider adiabatic transport of eigenstates of real Hamiltonians around loops in parameter space. It is demonstrated that loops that map to nontrivial loops in the space of eigenbases must encircle degeneracies. Examples from Jahn-Teller theory are presented to illustrate the test. We show furthermore that the proposed test is optimal.Comment: Minor corrections, accepted in Phys. Rev. Let

A simplified picture for Pi electrons in conjugated polymers : from PPP Hamiltonian to an effective molecular crystal approach

An excitonic method proper to study conjugated oligomers and polymers is described and its applicability tested on the ground state and first excited states of trans-polyacetylene, taken as a model. From the Pariser-Parr-Pople Hamiltonian, we derive an effective Hamiltonian based on a local description of the polymer in term of monomers; the relevant electronic configurations are build on a small number of pertinent local excitations. The intuitive and simple microscopic physical picture given by our model supplement recent results, such as the Rice and Garstein ones. Depending of the parameters, the linear absorption appears dominated by an intense excitonic peak.Comment: 41 Pages, 6 postscript figure

Peierls transition in the quantum spin-Peierls model

We use the density matrix renormalization group method to investigate the role of longitudinal quantized phonons on the Peierls transition in the spin-Peierls model. For both the XY and Heisenberg spin-Peierls model we show that the staggered phonon order parameter scales as $\sqrt{\lambda}$ (and the dimerized bond order scales as $\lambda$) as $\lambda \to 0$ (where $\lambda$ is the electron-phonon interaction). This result is true for both linear and cyclic chains. Thus, we conclude that the Peierls transition occurs at $\lambda=0$ in these models. Moreover, for the XY spin-Peierls model we show that the quantum predictions for the bond order follow the classical prediction as a function of inverse chain size for small $\lambda$. We therefore conclude that the zero $\lambda$ phase transition is of the mean-field type

Enhanced Electron Pairing in a Lattice of Berry Phase Molecules

We show that electron hopping in a lattice of molecules possessing a Berry phase naturally leads to pairing. Our building block is a simple molecular site model inspired by C$_{60}$, but realized in closer similarity with Na$_3$. In the resulting model electron hopping must be accompanied by orbital operators, whose function is to switch on and off the Berry phase as the electron number changes. The effective hamiltonians (electron-rotor and electron-pseudospin) obtained in this way are then shown to exhibit a strong pairing phenomenon, by means of 1D linear chain case studies. This emerges naturally from numerical studies of small $N$-site rings, as well as from a BCS-like mean-field theory formulation. The pairing may be explained as resulting from the exchange of singlet pairs of orbital excitations, and is intimately connected with the extra degeneracy implied by the Berry phase when the electron number is odd. The relevance of this model to fullerides, to other molecular superconductors, as well as to present and future experiments, is discussed.Comment: 30 pages, RevTe

Scaling of Berry's Phase Close to the Dicke Quantum Phase Transition

We discuss the thermodynamic and finite size scaling properties of the geometric phase in the adiabatic Dicke model, describing the super-radiant phase transition for an $N$ qubit register coupled to a slow oscillator mode. We show that, in the thermodynamic limit, a non zero Berry phase is obtained only if a path in parameter space is followed that encircles the critical point. Furthermore, we investigate the precursors of this critical behavior for a system with finite size and obtain the leading order in the 1/N expansion of the Berry phase and its critical exponent