Temperature dependence of Fano resonance, recently discovered in infra-red (IR spectra nanodiamonds synthesized from chloroadamantane at high static pressures, is investigated. For the first time, marked variations resonance parameteres are observed. On heating, shape changes considerably; effect completely disappears above 350 C, but recovered after cooling to ambient conditions. Such behaviou...

The aqueous speciation of selenium(iv) was elucidated by a combined approach applying quantum chemical calculations, infrared (IR), Raman, and (77)Se NMR spectroscopy. The dimerization of hydrogen selenite (HSeO3(-)) was confirmed at concentrations above 10 mmol L(-1) by both IR and NMR spectroscopy. Quantum chemical calculations provided the assignment of vibrational bands observed to specific...

The theoretical IR and Raman spectra of para-halogenoanilines, 4-XC(6)H(4)NH(2) (X=F, Cl and Br) were calculated by using the density functional B3LYP method with the 6-311++G(df,pd) basis set. The theoretical spectra show very good agreement with experiment. The rigorous normal coordinate analyses have been performed, and the detailed vibrational assignment has been made on the basis of the ca...

We study the LowerBoundedCenter (LBC) problem, which is a clustering problem that can be viewed as a variant of the k-Center problem. In the LBC problem, we are given a set of points P in a metric space and a lower bound λ, and the goal is to select a set C ⊆ P of centers and an assignment that maps each point in P to a center of C such that each center of C is assigned at least λ points. The p...

FTR spectroscopy has been used in reflection-absorption mode to monitor the adsorption of a-imethylgallium (TMGa) at GaAs (100) surfaces at 300 K. Intense, positive going transmittance bands are observed, which confirm the theoretical prediction that the presence of an adsorbate layer at a semiconducting substrate which itself does not absorb the IR radiation, will result in a net increase in a...

Direct confirmation of the preferred conformation of diastereomeric esters derived from a chiral secondary alcohol and a chiral derivatizing agent in solution, which is crucial for reliable NMR-based assignment of absolute stereochemistry of the alcohol, has been attained for the first time by examination of IR spectra of the CFTA esters.

Traditional vibrational assignment in terms of bond stretching, angle bending, and torsion is not possible in fullerenes due to the very large number of coupled internal coordinates. Large scale density functional calculations of the vibrational properties of C60 and C60 have been carried out with Becke3LYP and BeckeLYP exchange-correlation functionals in the pursuit of obtaining a reliable set...

Structural characterization of gas-phase [M,C,2H]+ (M = Ta, Ir, Pt), formed by reacting laser ablation M+ with ethylene oxide (c-C2H4O) or methane under multiple collision conditions, is achieved using infrared multiple-photon dissociation (IR-MPD) spectroscopy the intracavity free-electron FELICE. After product formation, part distribution complexed Ar, allowing for simultaneous recording IR-M...

The paper discusses the sensitivity of the height assignment of optically thin cirrus clouds to satellite calibration errors. Thin cirrus are often used as tracers for the derivation of high-level wind vectors. The height assignment is based on bi-spectral techniques, which in the case of Meteosat use both the IR (10.5 12.5 μm) and WV (5.7 7.1 μm) channels. Height allocation errors for typical ...

The knock-down, mortality and 'irritancy' effects of three synthetic repellents (DEET, IR3535 and KBR 3023) on Aedes aegypti (L) (Diptera: Culicidae) were evaluated in the laboratory in the absence of animal bait. Filter paper tests were carried out to assess the knock-down effect (KDt(50) and KDt(95)) and mortality (LC(50) and LC(95)) induced by each repellent. 'Irritancy' tests were carried o...