排序方式: 共有35条查询结果,搜索用时 15 毫秒
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Abdeloihid Mellouki Robert Georges Michel Herman Deanne L. Snavely Svetlana Leytner 《Chemical physics》1997,220(3):443-322
We have recorded the infrared absorption spectrum of pyrrole at 0.005 cm−1 spectral resolution using a Fourier transform interferometer. The rotational analysis of the fundamental N---H stretch (110) at 3530.811343(82) cm−1 was performed. A set of 13 upper state rovibrational parameters was determined, allowing the 2715 assigned rovibrational lines to be reproduced with a standard deviation of 1.3 10−3 cm−1. An attempt to record the fundamental band under slit-jet conditions is reported. The role of hot bands accompanying the series of the N---H stretch excitation is investigated. Effective vibrational parameters — ω01, X011, Y111, X1,24 — are obtained. The lower level in the hot band series is unambiguously identified as the V24 = 1 level, by retrieving X1,24 independently, from other spectral data. The observation of the complex band pattern accompanying the N---H series in the higher overtone range is discussed with the help of new data, recorded around the 150 band at different temperatures using intracavity laser optoacoustic spectroscopy. 相似文献
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CLAUDIA L. PARKER OSCAR N. VENTURA STAN K. BURT RAÚL E. CACHAU 《Molecular physics》2013,111(17):2659-2668
We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields. 相似文献
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The vibrational overtone spectrum of methylcyclopropene in the region of the 6-0 and 5-0 C---H stretching transitions is reported. Transitions corresponding to the methyl, methylenic and vinyl C---H stretches are assigned. From the Birge-Sponer plots the anharmonicities and mechanical frequencies for the methyl in-plane and out-of-plane C---H stretches are −67.0 and 3118.0 cm−1 and −64.0 and 3071.0 cm−1, respectively. The corresponding values for the methylenic C---H stretches are −60.5 and 3030.7 cm−1. Photolysis at 17093 cm−1 (585 nm) yields two stable products which were identified by gas chromatography. Approximately 60% of the total yield was 2-butyne. A specific rate constant of 1.66×108 s−1 results from the Stern-Volmer analysis of the product yield of 2-butyne. 相似文献
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Abstract We analyze the efficiency of the international management of the Bay of Biscay anchovy. While a sharing agreement between France and Spain has been in place since 1992, the fish stock collapsed in 2005 and the fishery closed from 2005 to spring 2010. We consider differences in production technologies between both countries and calibrate our model using data from 1987 to 2009. Our results suggest two sources of rent dissipation under the existing sharing agreement: inefficient quota allocation and production inefficiencies due to inflexible national regulations. We discuss several alternatives to improve management. 相似文献
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A newly developed interface coupling a CHN combustion device (elemental analyser 'EA') to an isotope ratio mass spectrometer is described and evaluated. The purpose of the device is to extend the dynamic range of delta(13)C and delta(15)N analysis from less than 2 orders of magnitude to more than 3 orders of magnitude. Carbon isotope ratio measurements of atropine as a model compound have been performed analysing between 1 μg to 5 mg C with acceptable to excellent precision (0.6 to 0.06 per thousand, delta-notation). The correction due to the blank signal is critical for sample amounts smaller than 4 μg C. The maximum sample weight is determined by the combustion capacity of the EA. Larger sample amounts are measured using dilution of a small part of the EA effluent with helium. The dilution mechanism works virtually free of isotope fractionation. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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Mackinnon AJ Patel PK Borghesi M Clarke RC Freeman RR Habara H Hatchett SP Hey D Hicks DG Kar S Key MH King JA Lancaster K Neely D Nikkro A Norreys PA Notley MM Phillips TW Romagnani L Snavely RA Stephens RB Town RP 《Physical review letters》2006,97(4):045001
Protons accelerated by a picosecond laser pulse have been used to radiograph a 500 microm diameter capsule, imploded with 300 J of laser light in 6 symmetrically incident beams of wavelength 1.054 microm and pulse length 1 ns. Point projection proton backlighting was used to characterize the density gradients at discrete times through the implosion. Asymmetries were diagnosed both during the early and stagnation stages of the implosion. Comparison with analytic scattering theory and simple Monte Carlo simulations were consistent with a 3+/-1 g/cm3 core with diameter 85+/-10 microm. Scaling simulations show that protons>50 MeV are required to diagnose asymmetry in ignition scale conditions. 相似文献
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Snavely RA Key MH Hatchett SP Cowan TE Roth M Phillips TW Stoyer MA Henry EA Sangster TC Singh MS Wilks SC MacKinnon A Offenberger A Pennington DM Yasuike K Langdon AB Lasinski BF Johnson J Perry MD Campbell EM 《Physical review letters》2000,85(14):2945-2948
An intense collimated beam of high-energy protons is emitted normal to the rear surface of thin solid targets irradiated at 1 PW power and peak intensity 3x10(20) W cm(-2). Up to 48 J ( 12%) of the laser energy is transferred to 2x10(13) protons of energy >10 MeV. The energy spectrum exhibits a sharp high-energy cutoff as high as 58 MeV on the axis of the beam which decreases in energy with increasing off axis angle. Proton induced nuclear processes have been observed and used to characterize the beam. 相似文献