45,300 research outputs found

    Presence and Absence

    Full text link

    Eden

    Full text link

    Infrared diode laser spectroscopy of the fundamental band of NF(a1Δ)

    Get PDF
    Thirty-one lines of the fundamental vibration–rotation band of the NF free radical in its a 1 state have been detected in absorption near 8.6 ”m using a tunable infrared diode laser. Linewidths were Doppler limited and several transitions were accompanied by resolved hyperfine structure due to fluorine and nitrogen nuclear moments. Wave number calibration using accurately determined N2O lines yielded v0 = 1165.952±0.001 cm^−1 for the band center. Rotational and centrifugal distortion constants for both v = 0 and 1 states have also been determined

    Mechanisms for the Oxonolysis of Ethene and Propene: Reliability of Quantum Chemical Predictions

    Get PDF
    Reactions of ozone with ethene and propene leading to primary ozonide (concerted and stepwise ozonolysis) or epoxide and singlet molecular oxygen (partial ozonolysis) are studied theoretically. The mechanism of concerted ozonolysis proceeds via a single transition structure which is a partial diradical. The transition structures and intermediates in the stepwise ozonolysis and partial ozonolysis mechanisms are singlet diradicals. Spin-restricted and unrestricted density functional methods are employed to calculate the structures of the closed-shell and diradical species. Although the partial diradicals exhibit moderate to pronounced instability in their RDFT and RHF solutions, RDFT is required to locate the transition structure for concerted ozonolysis. Spin projected fourth-order Mþller–Plesset theory (PMP4) was used to correct the DFT energies. The calculated pre-exponential factors and activation energies for the concerted ozonolysis of ethene and propene are in good agreement with experimental values. However, the PMP4//DFT procedure incorrectly predicts the stepwise mechanism as the favored channel. UCCSD(T) predicts the concerted mechanism as the favored channel but significantly overestimates the activation energies. RCCSD(T) is found to be more accurate than UCCSD(T) for the calculation of the concerted mechanism but is not applicable to the diradical intermediates. The major difficulty in accurate prediction of the rate constant data for these reactions is the wide range of spin contamination for the reference UHF wave functions and UDFT solutions across the potential energy surface. The possibility of the partial ozonolysis mechanism being the source of epoxide observed in some experiments is discussed

    Spot sampling of nutrient concentrations in the Puarenga catchment, Rotorua

    Get PDF
    The Centre for Biodiversity and Ecology Research was approached by TĆ«hourangi Tribal Authority for assistance with measuring water quality in streams in the Puarenga Stream catchment. Water sampling was subsequently undertaken on 18 July 2011 and samples were analysed to determine concentrations of total and dissolved fractions of nitrogen and phosphorus. Nitrogen and phosphorus are both essential plant nutrients which, when present in excess, can cause eutrophication and associated water quality decline of freshwaters. High concentrations of dissolved forms of nitrogen can also be toxic to aquatic organisms. Excessive nitrogen and phosphorus concentrations are typically the result of pollution due to human activities, although groundwater in the Central Volcanic Plateau region can have elevated concentrations of phosphorus arising from natural geological sources. This report summarises the methods used, presents the results and places measured concentrations in context by drawing comparisons with both guideline and regional mean values
    • 

    corecore