This study tested the sensitivity of the tupelo leafminer, Antispila nysaefoliella, to vibrational cues and whether their unique behaviors, first reported by Low (2008), may be elicited by the frequencies matching those of parasitic wasps. In the tick behavior, a larva ticks its abdomen back and forth rhythmically, and in the rattle behavior, the larva rattles its abdomen in short rapid pulses....

Local spin density functional theory calculations of vibrational frequencies were performed for small Cucontaining complexes in an effort to assess models of exchanged Cu ion sites in zeolites and to help interpret infrared spectroscopy results. Model complexes consisted of Cun+ (n ) 0-2) ions with varying coordination to water ligands and to more realistic fragments of zeolites. Calculated CO ...

Cyclic nitramine hexahydro-1,3,5-trinitro-s-triazine (RDX), is an important energetic ingredient for propellants and explosives. To understand RDX explosive nature, the molecular structure needs to be examined in detail. Solid state RDX exist as three polymorphs: α, β and γ. The α-form is the stable polymorph at room temperature with Cs symmetry, β-polymorph has a molecular symmetry of C3v and ...

We investigate the vibrational shift of beryllium oxide (BeO) in Xe matrix as well as in Ar matrix environments by mixed quantum-classical simulation and examine the origin of spectral shift in details. BeO is known to form strong chemical complex with single rare gas atom, and it is predicted from the gas phase calculations that vibrational frequencies are blueshifted by 78 cm(-1) and 80 cm(-1...

In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using Density FunctionalTheory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamicstability were investigated b...

The vibrational spectra (Raman, photoacoustic and Fourier transform infrared and inelastic neutron scattering) of the calcium, strontium and europium salts of hexahydrido- and hexadeuteridoruthenate(II) have been analyzed. All observed fundamental modes and overtone and combination bands are assigned. Density functional theory calculations of the vibrational frequencies assist in the analysis.

Molecular structure and vibrational frequencies of the novel surface enolic species intermediate on Ag/Al2O3 have been investigated by means of density functional theory (DFT) calculations and in situ infrared spectroscopy. The geometrical structures and vibrational frequencies were obtained at the B3P86 levels of DFT and compared with the corresponding experimental values. Theoretical calculat...