Ab initio Molecular Dynamics in Adaptive Coordinates

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a molecular dynamics simulation of the CO_2 molecule, and allows to reproduce detailed features of its vibrational spectrum such as the splitting of the Raman sigma+_g mode caused by Fermi resonance. This new approach opens the way to highly accurate ab initio simulations of organic compounds.Comment: 11 pages, 3 PostScript figure

On-chip spectroscopy with thermally-tuned high-Q photonic crystal cavities

Spectroscopic methods are a sensitive way to determine the chemical composition of potentially hazardous materials. Here, we demonstrate that thermally-tuned high-Q photonic crystal cavities can be used as a compact high-resolution on-chip spectrometer. We have used such a chip-scale spectrometer to measure the absorption spectra of both acetylene and hydrogen cyanide in the 1550 nm spectral band, and show that we can discriminate between the two chemical species even though the two materials have spectral features in the same spectral region. Our results pave the way for the development of chip-size chemical sensors that can detect toxic substances

Dynamics of Bulk vs. Nanoscale WS_2: Local Strain and Charging Effects

We measured the infrared vibrational properties of bulk and nanoparticle WS$_2$ in order to investigate the structure-property relations in these novel materials. In addition to the symmetry-breaking effects of local strain, nanoparticle curvature modifies the local charging environment of the bulk material. Performing a charge analysis on the \emph{xy}-polarized E$_{1u}$ vibrational mode, we find an approximate 1.5:1 intralayer charge difference between the layered 2H material and inorganic fullerene-like (IF) nanoparticles. This effective charge difference may impact the solid-state lubrication properties of nanoscale metal dichalcogenides.Comment: 6 pages, 5 figure

High-resolution Fourier-transform XUV photoabsorption spectroscopy of 14N15N

The first comprehensive high-resolution photoabsorption spectrum of 14N15N has been recorded using the Fourier-transform spectrometer attached to the Desirs beamline at the Soleil synchrotron. Observations are made in the extreme ultraviolet (XUV) and span 100,000-109,000 cm-1 (100-91.7 nm). The observed absorption lines have been assigned to 25 bands and reduced to a set of transition energies, f values, and linewidths. This analysis has verified the predictions of a theoretical model of N2 that simulates its photoabsorption and photodissociation cross section by solution of an isotopomer independent formulation of the coupled-channel Schroedinger equation. The mass dependence of predissociation linewidths and oscillator strengths is clearly evident and many local perturbations of transition energies, strengths, and widths within individual rotational series have been observed.Comment: 14 pages, 8 figures, one data archiv

Infrared spectroscopy of diatomic molecules - a fractional calculus approach

The eigenvalue spectrum of the fractional quantum harmonic oscillator is calculated numerically solving the fractional Schr\"odinger equation based on the Riemann and Caputo definition of a fractional derivative. The fractional approach allows a smooth transition between vibrational and rotational type spectra, which is shown to be an appropriate tool to analyze IR spectra of diatomic molecules.Comment: revised + extended version, 9 pages, 6 figure

Characterization of Central Iowa Forests with Permanent Plots

We describe a standard methodology for establishing and inventorying the woody vegetation in 0.1-ha permanent forest plots and we utilize the data from 86 plots to characterize the mature forest vegetation of central Iowa. Obvious differences existed between bottomland hardwoods and upland forest stands, but disturbed uplands contained species typical of bottomlands. Little-disturbed upland forest plots included a variety of species associations, but variation among plots was continuous. The trees dominating the mature upland forests of central Iowa grow in a wide variety of habitats, with the result that predictability of stand structure at any location is limited. Stands on northerly and southerly aspects did differ consistently from one another, but other aspects were not intermediate in character. The overall structure of the forest stands we inventoried was typical of old secondary forests. Even the oldest forests of central Iowa are still relatively young, and their structure and composition is likely to change in the coming decades. The permanent plots we established will allow for documentation and analysis of this change

Infrared emission spectrum and potentials of 0u+0_u^+ and 0g+0_g^+ states of Xe2_2 excimers produced by electron impact

We present an investigation of the Xe$_{2}$ excimer emission spectrum observed in the near infrared range about 7800 cm$^{-1}$ in pure Xe gas and in an Ar (90%) --Xe (10%) mixture and obtained by exciting the gas with energetic electrons. The Franck--Condon simulation of the spectrum shape suggests that emission stems from a bound--free molecular transition never studied before. The states involved are assigned as the bound $(3)0_{u}^{+}$ state with $6p [1/2]_{0}$ atomic limit and the dissociative $(1)0_{g}^{+}$ state with $6s [3/2]_{1}$ limit. Comparison with the spectrum simulated by using theoretical potentials shows that the dissociative one does not reproduce correctly the spectrum features.Comment: 4 pages, 3 figures, submitted to Phys. Rev. Let

Strong fragmentation of low-energy electromagnetic excitation strength in 117^{117}Sn

Results of nuclear resonance fluorescence experiments on $^{117}$Sn are reported. More than 50 $\gamma$ transitions with $E_{\gamma} < 4$ MeV were detected indicating a strong fragmentation of the electromagnetic excitation strength. For the first time microscopic calculations making use of a complete configuration space for low-lying states are performed in heavy odd-mass spherical nuclei. The theoretical predictions are in good agreement with the data. It is concluded that although the E1 transitions are the strongest ones also M1 and E2 decays contribute substantially to the observed spectra. In contrast to the neighboring even $^{116-124}$Sn, in $^{117}$Sn the $1^-$ component of the two-phonon $[2^+_1 \otimes 3^-_1]$ quintuplet built on top of the 1/2$^+$ ground state is proved to be strongly fragmented.Comment: 4 pages, 3 figure

A theory of intense-field dynamic alignment and high harmonic generation from coherently rotating molecules and interpretation of intense-field ultrafast pump-probe experiments

A theory of ultra-fast pump-probe experiments proposed by us earlier [F.H.M. Faisal et al., Phys. Rev. Lett. 98, 143001 (2007) and F.H.M. Faisal and A. Abdurrouf, Phys. Rev. Lett. 100, 123005 (2008)] is developed here fully and applied to investigate the phenomena of dynamic alignment and high harmonic generation (HHG) from coherently rotating linear molecules. The theory provides essentially analytical results for the signals that allow us to investigate the simultaneous dependence of the HHG signals on the two externally available control parameters, namely, the relative angle between the polarizations, and the delay-time between the two pulses. It is applied to investigate the characteristics of high harmonic emission from nitrogen and oxygen molecules that have been observed experimentally in a number of laboratories. The results obtained both in the time-domain and in the frequency-domain are compared with the observed characteristics as well as directly with the data and are found to agree remarkably well. In addition we have predicted the existence of a "magic" polarization angle at which all modulations of the harmonic emission from nitrogen molecule changes to a steady emission at the harmonic frequency. Among other things we have also shown a correlation between the existence of the "magic" or critical polarization angles and the symmetry of the active molecular orbitals, that is deemed to be useful in connection with the "inverse problem" of molecular imaging from the HHG data.Comment: 31 pages, 22 figures, and 140 equation