On the treatment of singularities of the Watson Hamiltonian for nonlinear molecules

The applicability of the Watson Hamiltonian for the description of nonlinear molecules—especially triatomic ones—has always been questioned, as the Jacobian of the transformation that leads to the Watson Hamiltonian, vanishes at the linear configuration. This results in singular behavior of the Watson Hamiltonian, giving rise to serious numerical problems in the computation of vibrational spectra, with unphysical, spurious vibrational states appearing among the physical vibrations, especially in the region of highly excited states. In this work, we analyze the problem and propose a simple way to confine the nuclear wavefunction in such a way that the spurious solutions are eliminated. We study the water molecule and observe an improvement compared with previous results. We also apply the method to the van der Walls molecule XeHe2.

Electron shell contributions to gamma-ray spectra of positron annihilation in noble gases

Gamma-ray positron annihilation spectra of the noble gases are simulated using computational chemistry tools for the bound electron wavefunctions and plane-wave approximation for the low-energy positron. The present annihilation line shapes, i.e. the full width at half maximum, Delta epsilon, of the gamma-ray annihilation spectra for He and Ar (valence) agree well with available independent atomic calculations using a different algorithm. For other noble gases they achieve moderate agreement with the experimental measurements. It is found that the contributions of various atomic electron shells to the spectra depend significantly on their principal quantum number n and orbital angular momentum quantum number l. The present study further reveals that the outermost ns electrons of the noble gases exhibit spectral line shapes in close agreement with those measured, indicating (as expected) that the measurements are not due to a simple sum over the momentum densities for all atomic electrons. The robust nature of the present approach makes it possible for us to proceed to more complex molecular systems using the tools of modern computational chemistry.

Passive intermodulation in finite lengths of printed microstrip lines

This paper addresses the theoretical aspects of passive intermodulation (PIM) generation in printed transmission lines. In order to elucidate the mechanisms of PIM generation, a new model of the transmission line length with distributed nonlinearity is proposed. The developed model has been validated by the near-field measurements of PIM product distributions along the microstrip lines. The contributions of nonlinear mixing, power dissipation, and load matching to PIM products have been analyzed in detail. The obtained results reveal the fundamental properties of PIM generation in finite lengths of printed lines with distributed non-linearity and identify possible means for PIM mitigation. It was shown for the first time that the reverse PIM products in a matched transmission line with distributed nonlinearity are generated due to nonlinear scattering. © 2008 IEEE.

Three-dimensional pattern formation, multiple homogeneous soft modes, and nonlinear dielectric electroconvection

Patterns forming spontaneously in extended, three-dimensional, dissipative systems are likely to excite several homogeneous soft modes (approximate to hydrodynamic modes) of the underlying physical system, much more than quasi-one- (1D) and two-dimensional (2D) patterns are. The reason is the lack of damping boundaries. This paper compares two analytic techniques to derive the pattern dynamics from hydrodynamics, which are usually equivalent but lead to different results when applied to multiple homogeneous soft modes. Dielectric electroconvection in nematic liquid crystals is introduced as a model for 3D pattern formation. The 3D pattern dynamics including soft modes are derived. For slabs of large but finite thickness the description is reduced further to a 2D one. It is argued that the range of validity of 2D descriptions is limited to a very small region above threshold. The transition from 2D to 3D pattern dynamics is discussed. Experimentally testable predictions for the stable range of ideal patterns and the electric Nusselt numbers are made. For most results analytic approximations in terms of material parameters are given. [S1063-651X(00)09512-X].