Long-time and unitary properties of semiclassical initial value representations

We numerically compare the semiclassical ``frozen Gaussian'' Herman-Kluk propagator [Chem. Phys. 91, 27 (1984)] and the ``thawed Gaussian'' propagator put forward recently by Baranger et al. [J. Phys. A 34, 7227 (2001)] by studying the quantum dynamics in some nonlinear one-dimensional potentials. The reasons for the lack of long time accuracy and norm conservation in the latter method are uncovered. We amend the thawed Gaussian propagator with a global harmonic approximation for the stability of the trajectories and demonstrate that this revised propagator is a true alternative to the Herman-Kluk propagator with similar accuracy.Comment: 14 pages, 4 figures, corrected typos and figure 1 (d

Relations between matrix elements of different weak interactions and interpretation of the PNC and EDM measurements in atoms and molecules

The relations between matrix elements of different P- and T-odd weak interactions are derived. We demonstrate that similar relations hold for parity nonconserving (PNC) transition amplitudes and electron electric dipole moments (EDM) of atoms and molecules. This allows to express P- and T-odd effects in many-electron systems caused by different symmetry-breaking mechanisms via each other using simple analytical formulas. We use these relations for the interpretation of the anapole moment measurements in cesium and thallium and for the analysis of the relative contributions of the scalar-pseudoscalar CP-odd weak interaction and electron EDM to the EDM of Cs, Tl, Fr and other atoms and many polar molecules (YbF, PbO, ThO, etc.). Model-independent limits on electron EDM and the parameter of the scalar-pseudoscalar CP-odd interaction are found from the analysis of the EDM measurements for Tl and YbF.Comment: 10 pages, 1 figure, 4 tables. Table IV is correcte

Electron recombination, photoionization and scattering via many-electron compound resonances

Highly excited eigenstates of atoms and ions with open f shell are chaotic superpositions of thousands, or even millions of Hartree-Fock determinant states. The interaction between dielectronic and multielectronic configurations leads to the broadening of dielectronic recombination resonances and relative enhancement of photon emission due to opening of thousands of radiative decay channels. The radiative yield is close to 100% for electron energy . 1 eV and rapidly decreases for higher energies due to opening of many autoionization channels. The same mechanism predicts suppression of photoionization and relative enhancement of the Raman scattering. Results of our calculations of the recombination rate are in agreement with the experimental data for W20+ and Au25+.Comment: Physical Review

Semiclassical initial value calculations of collinear helium atom

Semiclassical calculations using the Herman-Kluk initial value treatment are performed to determine energy eigenvalues of bound and resonance states of the collinear helium atom. Both the $eZe$ configuration (where the classical motion is fully chaotic) and the $Zee$ configuration (where the classical dynamics is nearly integrable) are treated. The classical motion is regularized to remove singularities that occur when the electrons collide with the nucleus. Very good agreement is obtained with quantum energies for bound and resonance states calculated by the complex rotation method.Comment: 24 pages, 3 figures. Submitted to J. Phys.