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31.
Ahmad Afaq DU Meng-Li 《理论物理通讯》2006,46(1):119-122
The photodetachment of a negative molecular ion is studied theoretically using a two-center model. The detached electron wave function is obtained as a superposition of two coherent waves originating from each center. The photo-detached electron flux is evaluated on a screen placed at a large distance from the negative molecular ion. The electron flux on the screen displays strong interferences, the peak positions are related to the distance between the two centers in the negative molecular ion. We a/so obtained a simple analytical formula for the total photodetachment cross section. It approaches one and two times of the cross section for the one-center system in the high and lowphoton energy limits respectively. 相似文献
32.
Rees B. Rankin 《Surface science》2005,574(1):L1
Plane wave density functional theory has been employed to analyze the structure of alanine adlayers on the Cu(1 1 0) surface. Alanine forms (3 × 2) adlayers on Cu(1 1 0) that are closely related to the structures of glycine on the same surface. There is essentially no energy difference between the most stable racemic and enantiopure alanine adlayers. This observation implies that adsorption of racemic alanine on Cu(1 1 0) will result in a pseudoracemate adlayer. 相似文献
33.
Employing positive-definiteness arguments we analyse Boson field states, which combine classical and quantum mechanical features (signal and noise), in a constructive manner. Mathematically, they constitute Bauer simplexes within the convex, weak-*-compact state space of the C*-Weyl algebra, defined by a presymplectic test function space (smooth one-Boson wave functions) and are affinely homeomorphic to a state space of a classical field. The regular elements are expressed in terms of weak distributions (probability premeasures) on the dual test function space. The Bauer simplex arising from the bare vacuum is shown to generalize the quantum optical photon field states with positive P-functions. 相似文献
34.
Sylvia Pulmannová 《International Journal of Theoretical Physics》2003,42(5):907-919
Tensor products of quantum logics and effect algebras with some known problems are reviewed. It is noticed that although tensor products of effect algebras having at least one state exist, in the category of complex Hilbert space effect algebras similar problems as with tensor products of projection lattices occur. Nevertheless, if one of the two coupled physical systems is classical, tensor product exists and can be considered as a Boolean power. Some applications of tensor products (in the form of Boolean powers) to quantum measurements are reviewed. 相似文献
35.
Mathematical Notes - 相似文献
36.
One of the successful transformations within the field of organocatalysis, the organocatalytic asymmetric addition of nitromethane to α,β‐unsaturated aldehydes and ketones, has been studied by quantum chemical modeling. The level of accuracy of the hybrid density functional theory method B3LYP/6‐31G(d) was compared to a high level ab initio benchmark for this reaction. It is concluded that B3LYP/6‐31G(d) performs very well for this reaction type, giving good estimates of critical energies. The reaction between acrolein and nitromethane was studied in detail. The reaction mechanism revealed an intermediate oxazolidin structure, which is currently unknown. Alkyl substitution in various positions on the amine catalyst or α,β‐unsaturated carbonyl compound influences the reactivity in a predictive fashion. The iminium ion, prop‐2‐en‐iminium, is less activated towards nucleophilic attack compared to protonated acrolein. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
37.
The theoretical investigation of the image states in front of an ultrathin iron film grown on copper has been performed by means of the embedding method and a recently developed procedure for the inclusion of the image potential tail in a first principle calculation. From the electronic response to an applied electric field, the image plane position has been evaluated. This also allows one to obtain useful information about the spin dependent screening properties of the system. Exchange splitting, effective mass, and lifetime of such surface states result in good agreement with recently performed two-photon photoemission experiments [see A.B. Schmidt, M. Pickel, M. Wiemhöfer, M. Donath, M. Weinelt, Phys. Rev. Lett. 95 (2005) 107402]. 相似文献
38.
Alpeshkumar K. Malde Santosh A. Khedkar Evans C. Coutinho 《Journal of Physical Organic Chemistry》2007,20(2):151-160
Modification of peptides to produce peptidomimetics is of great interest, with the aim of designing potent, selective, and metabolically stable analogs having certain conformational properties. Organoboranes have been reported in the literature with a wide range of therapeutic applications. One of the therapeutically important class of molecules is amine‐carboxyboranes derived from amino acids by replacement of the Cα atom of an amino acid/peptide by boron. The conformational preferences of these peptides, with respect to backbone ω, ?, and ψ torsion angles, have been investigated by theoretical calculations. The amide bond in these molecules has the same geometry in the ground and transition states as the natural peptides. However, the boron isosteres of glycine and alanine peptides are less structured than their natural derivatives, but are distinguished by structures with a positive value for the ? angle, which is normally disfavored for natural peptides. This property could be used to build peptides with a geometry not usually seen in natural peptides. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
39.
A. Vukics H. Ritsch 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,44(3):585-599
We present a framework for efficiently performing Monte Carlo
wave-function simulations in cavity QED with moving particles. It
relies heavily on the object-oriented programming paradigm as realised
in C++, and is extensible and applicable for simulating open
interacting qua
ntum dynamics in general. The user is provided with a
number of “elements”, e.g. pumped moving particles, pumped lossy
cavity modes, and various interactions to compose complex interacting
systems, which contain several particles moving in electromagnetic
fields of various configurations, and perform wave-function
simulations on such systems. A number of tools are provided to
facilitate the implementation of new elements. 相似文献
40.
M. Iuga G. Steinle-Neumann J. Meinhardt 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,58(2):127-133
Athermal elasticity for some ceramic materials (α-Al2O3,
SiC (α and β phases), TiO2 (rutile and anatase),
hexagonal AlN and TiB2, cubic BN and CaF2, and monoclinic
ZrO2) have been investigated via density functional theory.
Energy-volume equation-of-state computations to obtain the zero pressure
equilibrium volume and bulk modulus as well as computations of the full
elastic constant tensor of these ceramics at the experimental zero pressure
volume have been performed. The present results for the single crystal
elasticity are in good agreement with experiments both for the aggregate
properties (bulk and shear modulus) and the elastic anisotropy. In contrast,
a considerable discrepancy for the zero pressure bulk modulus of some
ceramics evaluated from the energy-volume fit to the computational zero
pressure volume has been observed. 相似文献