We perform quantum-mechanically exact calculations of resonances in the spectrum of the hydrogen atom in crossed external fields and establish a close connection between the classical transition state in phase space and features in the quantum spectrum. By varying the external field strengths, structures are revealed which are surprisingly similar to the quantized energy levels of the classical...

in this research, a semi empirical approach has been suggested for calculating the activation energyof unimolecular thermal decomposition of vinyl ethers yielding saturated products. the calculationprocedure is based on the use of molecular mechanics (mm) methods. these methods which involvethe construction of the transition state for a molecule mainly consider the formation of a “hydrogenbridg...

We have numerically studied the statics and dynamics of a model three-dimensional ~3D! vortex lattice at low magnetic fields. For the statics we use a frustrated 3D XY model on a stacked triangular lattice. We model the dynamics as a coupled network of overdamped resistively shunted Josephson junctions with Langevin noise. At low fields, there is a weakly first-order phase transition, at which ...

In this paper we develop a theory of mesoscopic fluctuations in disordered thin superconducting films in a parallel magnetic field. At zero temperature and sufficiently strong magnetic field the system undergoes a phase transition into a state characterized by a superfluid density, which is random in sign. Consequently, in this region, random supercurrents are spontaneously created in the groun...

using hartree-fock su-sheriffer-heeger (hf-ssh) model, we have studied the dependence of the energies of the ground (magnetic triplet state) and the first exited (nonmagnetic singlet state) states of the size-2 trigonal zigzag graphene nanoflake (size-2 nf) on the intensity of an external in plane static electric field at zero temperature. we identify a transition from the magnetic triplet stat...

in this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. the chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. a comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...