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161.
R. J. Hinde 《Few-Body Systems》2006,38(2-4):187-191
We compute the vibrational coupling between two H2 molecules from ab initio quantum chemical calculations of the H2-H2 potential carried out at the full configuration interaction level of theory using the atom-centered aug-cc-pVTZ basis set
for hydrogen. We compare the full configuration interaction results with those obtained using two variants of coupled cluster
theory and find that a fully iterative treatment of connected triples may be required to estimate the H2-H2 vibrational coupling accurately using coupled cluster theory. 相似文献
162.
More than 250 rotationally resolved vibrational bands of the A2B2-X2A1 electronic transition of 15NO2 have been observed in the 14 300-18 000 cm−1 range. The bands have been recorded in a recently constructed setup designed for high resolution spectroscopy of jet cooled molecules by combining time gated fluorescence spectroscopy and molecular beam techniques. The majority of the observed bands has been rotationally assigned and can be identified as transitions starting from the vibrational ground state or from vibrationally excited (hot band) states. An exceptionally strong band is located at 14 851 cm−1 and studied in more detail as a typical benchmark transition to monitor 15NO2 in atmospheric remote sensing experiments. Standard rotational fit routines provide band origins, rotational and spin rotation constants. A subset of 177 vibronic levels of 2B2 vibronic symmetry has been analyzed in the energy range between 14 300 and 17 250 cm−1, in terms of integrated density and using Next Neighbor Distribution. It is found that the overall statistical properties and polyad structure of 15NO2 are comparable to those of 14NO2 but that the internal structures of the polyads are completely different. This is a direct consequence of the X2A1-A2B2 vibronic mixing. 相似文献
163.
Thin Ca films were evaporated on Si(1 1 1) under UHV conditions and subsequently annealed in the temperature range 200–650 °C. The interdiffusion of Ca and Si was examined by ex situ Auger depth profiling. In situ monitoring of the Si 2p core-level shift by X-ray photoemission spectroscopy (XPS) was employed to study the silicide formation process. The formation temperature of CaSi2 films on Si(1 1 1) was found to be about 350 °C. Epitaxial growth takes place at T≥400 °C. The morphology of the films, measured by atomic force microscopy (AFM), was correlated with their crystallinity as analyzed by X-ray diffraction (XRD). According to measurements of temperature-dependent I–V characteristics and internal photoemission the Schottky-barrier height of CaSi2 on Si(1 1 1) amounts to qΦBn=0.25 eV on n-type and to qΦBp=0.82 eV on p-type silicon. 相似文献
164.
In this paper, we explore the interplay of four different conjectures on certain zero-sum problems in Zp Zp. This study of the inter-relations between these conjectures leads to the conclusion that determining the structure of minimal zero sequences (see below for the precise definition) is crucial. Also, we study the analogous situation in Zn. 相似文献
165.
Stefan Nörtemann 《Applied Categorical Structures》2002,10(4):417-429
The Hahn–Banach Theorem for partially ordered totally convex modules [3] and a necessary and sufficient condition for the existence of an extension of a morphism from a submodule C
0 of a partially ordered totally convex module C (with the ordered unit ball of the reals as codomain) to C, are proved. Moreover, the categories of partially ordered positively convex and superconvex modules are introduced and for both categories the Hahn–Banach Theorem is proved. 相似文献
166.
Nuclear Magnetic Resonance (NMR) was used to investigate the extrusion behaviour of PTFE pastes in a ram extruder. By means
of 1H-NMR imaging (MRI) it is possible to determine the local proton density and therefore, the local fluid concentration. The
19F-MRI provides the local solid concentration. Thus the local saturation and the local porosity can be calculated with the
information of the local fluid and solid concentration. Furthermore displacement profiles can be derived from NMR images by
means of correlation techniques without any preparation or marking of the pastes.
Received: 8 May 2000 Accepted: 1 May 2001 相似文献
167.
Balázs Szendröi 《Mathematische Zeitschrift》2002,240(2):233-241
This note shows that a certain toric quotient of the quintic Calabi-Yau threefold in provides a counterexample to a recent conjecture of Cox and Katz concerning nef cones of toric hypersurfaces.
Received: 8 February 2001; in final form: 17 September 2001 / Published online: 1 February 2002 相似文献
168.
A. R. Volkov B. V. Shul'gin T. I. Polupanova V. N. Lebedev A. A. Nagornyi V. L. Petrov Yu. F. Kargin 《Journal of Applied Spectroscopy》1991,54(6):585-590
Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 54, No. 6, pp. 970–975, June, 1991. 相似文献
169.
A firm's logistics cost, including shipping and inventory-carrying, is a substantial percentage of its sales. Nevertheless, typical inventory-control methods ignore or insufficiently represent the shipping cost. This paper describes a recursive algorithm that determines the reorder cycle-time that minimizes total logistics cost. It allows for a realistic accounting of shipping cost, which is modelled here as a function of shipping distance and weight. The algorithm uses a relaxation procedure to identify a suitable initial approximation to the optimal order cycle-time and then, through a series of recursive steps, moves to the optimal result. We demonstrate the algorithm with a single item, with a group of items that share a common order cycle, and with multi-items when item demands are random variables. Experience with this algorithm indicates that it converges to the optimal result in a very few steps. 相似文献
170.
In developing travel demand models it is generally assumed that the base-year data used in developing the parameters, as well as the forecasted data to be used as independent variables for the design year, are of acceptable quality. The purpose of this paper is to present the application of error propagation theory in assesing the predictive quality of one type of travel demand forecasting model (multinomial logit models) and to demonstrate how error considerations can be used as a tool for identifying the optimal model. The general conclusions of this study are that: (1) it is indeed possible to quantify errors in dependent variables in logit models as a consequence of errors in independent variables; and (2) error consideration can be used as a tool for identifying the optimal model from a set of candidate models. Further research is recommended to develop better insights into the phenomenon of error propagation so that the consideration of errors can be a factor in decisions on model selection. 相似文献