排序方式: 共有53条查询结果,搜索用时 15 毫秒
1.
U. Weisbrod R. Gutschke J. Knoth H. Schwenke 《Fresenius' Journal of Analytical Chemistry》1991,341(1-2):83-86
Summary Single layers and layer systems on diverse substrates were measured by Total Reflection X-Ray Fluorescence (TXRF) spectrometry. The angular dependence of the fluorescence intensities at grazing incidence allows the elemental composition, density and thickness of the layers to be evaluated using model calculations. 相似文献
2.
3.
David W. Schwenke 《Theoretical chemistry accounts》1988,74(5):381-402
A new method for the direct calculation of resonance parameters is presented. It is based upon searching for poles of the scattering matrix at complex energies. This search is expedited by the use of analytic derivatives of the scattering matrix with respect to the total energy. This procedure is applied initially to a single channel problem, but is generalizable to more complicated systems. Using the most accurate available potential energy data, we calculate resonance parameters for all of the physically important quasibound states of the ground electronic state of the hydrogen molecule. Corrections to the Born-Oppenheimer potential are included and assessed. The new method has no difficulty locating resonances with widths greater than about 1×10–7 cm–1. It is easier to find narrow resonances by monitoring the dependence of the imaginary part of the reactance matrix on the real part of a complex energy than to monitor the dependence of the eigenphase sum on energy at real energies. 相似文献
4.
Najib Abusalbi David W. Schwenke C. Alden Mead Donald G. Truhlar 《Theoretical chemistry accounts》1987,71(5):333-357
We discuss molecule-frame and laboratory-frame symmetry-adapted formalisms for electron scattering by a spherical top. The molecule-frame formalism is based on the fixed-nuclear-orientation approximation, both for electronically elastic scattering by a vibrationally rigid molecule and also for the more general case where electronic excitation and vibrational degrees of freedom are included. The laboratory-frame formalism is based on the exact symmetries of the problem, which are carefully related to the approximate symmetries of the molecule-frame treatment. We present both the forward and backward transformations between the two representations. 相似文献
5.
We have performed large-scale close coupling calculations of rotational-to-rotational energy transfer in HF? HF collisions for the realistic potential energy surface of Brobjer and Murrell. We employ up to 525 angular terms in the expansion of the potential and up to 440 coupled channels in the rotational-orbital basis set. The results for zero total angular momentum are well converged for relative translational energies up to over 0.6 eV, and they show extensive rotational excitation. 相似文献
6.
We have calculated the interaction potential for HeI2 in T-shaped geometries using Hartree—Fock and Møller—Plesset third-order perturbation t 相似文献
7.
David W. Schwenke Steven L. Mielke Donald G. Truhlar 《Theoretical chemistry accounts》1991,79(3-4):241-269
Summary We have developed efficient and accurate techniques for the calculation of quantum mechanical reaction probabilities of atom-diatom exchange reactions in the gas phase, and we have optimized a computer code employing these techniques and applied it sucessfully to several systems. In this paper we consider further strategies for improving the algorithm to allow even more demanding applications. In this context, improvement means that equivalent results can be obtained using fewer computational resources (computer time or storage) or that an equivalent expenditure of resources can yield higher accuracy. The new strategies discussed here lead to improvement in both of these areas. Two areas of special focus in the present paper are (i) the finite difference boundary value method used for calculating distorted wave Green's functions and regular solutions for scattering by the distortion potential and (ii) the choice of the distortion potential itself. Among other results included here is the first application of the outgoing wave or scattered wave variational principle to reactive scattering. 相似文献
8.
Peter A. Beaven Mauro Marmotti Reinhard Kampmann Joachim Knoth Heinrich Schwenke 《Spectrochimica Acta Part B: Atomic Spectroscopy》2003,58(12):2049-2057
A multi-wire, gas-filled position-sensitive detector has been developed for the simultaneous recording of wavelength-dispersed X-ray signals that enables X-ray fluorescence spectrometry with a limited multi-element capability in the low Z element range. Details of the modular construction of the detector are given. The detector performance was characterized using Al–K radiation and a variable slit system. The detector has been applied in a laboratory spectrometer equipped with an electron source and a double multilayer mirror device as the wavelength-dispersing element. Spectra from Al and Si obtained in the simultaneous acquisition mode show good agreement with calculations performed using a ray-tracing model. 相似文献
9.
Andreas Schwenke Philipp Wagener Stefan Nolte Stephan Barcikowski 《Applied Physics A: Materials Science & Processing》2011,104(1):77-82
The influence of fundamental and second harmonic wavelength on ablation efficiency and nanoparticle properties is studied
during picosecond laser ablation of silver, zinc, and magnesium in polymer-doped tetrahydrofuran. Laser ablation in stationary
liquid involves simultaneously the fabrication of nanoparticles by ablation of the target material and fragmentation of dispersed
nanoparticles by post irradiation. The ratio in which the laser pulse energy contributes to these processes depends on laser
wavelength and colloidal properties. For plasmon absorbers (silver), using the second harmonic wavelength leads to a decrease
of the nanoparticle productivity over process time along with exponential decrease in particle diameter, while using the fundamental
wavelength results in a constant ablation rate and linear decrease in particle diameter. For colloids made of materials without
plasmon absorption (zinc, magnesium), laser scattering is the colloidal property that limits nanoparticle productivity by
Mie-scattering of dispersed nanoparticle clusters. 相似文献
10.
H. Schwenke R. Gutschke J. Knoth M. Kock 《Applied Physics A: Materials Science & Processing》1992,54(5):460-465
Total Reflection X-ray fluorescence (TXRF) spectrometry, a new technique for surface and layer analysis, was originally confined to ideal smooth interfaces. In practice, however, one has to cope with more or less rough surfaces. Therefore, modelling calculations have been conducted to consider the consequences of residual roughness on the fluorescence signal at grazing incidence. The model used was verified experimentally on surfaces which exhibit peak-to-valley roughnesses ranging from 5 to 4000 nm. In addition, concentration changes occurring in the zone of roughness in the surface layer of a high grade steel after exposure to nitric acid were determined. 相似文献