Analysis of critical points on the potential energy surface

A simple classification scheme is proposed for critical points, based only on rankr and signatures of the (n,n)-matrixG of harmonic force constants. The determination ofr ands, e.g. by the well-known factorizationG=L ^T gL (L: triangular matrix,g: diagonal matrix), has several theoretical as well as practical (computational) advantages over the inspection of eigenvalues ofG, so far used in quantum chemistry. The eigenvalues are sufficient butnot necessary for a classification whereas rank and signature are the only necessary and sufficient prerequisites for solving the task. For the purpose of presenting a working example, by calculating only a 2×2 torque constant matrix, it is shown that the coplanar ethylbenzene is unstable in the CNDO/2 picture.     

Revision of the decay data of166–170Re,including new isomers167m,169mRe

The neutron-deficient rhenium isotopes^166–170Re were investigated using reactions of³²S with monoisotopic¹⁴¹Pr targets. Gamma-rays following the-decays of^166–169Re were measured for the first time. Four new-rays with energies of 4.70,4.83, 4.87, and 5.02 MeV were detected in addition to the known 5.50, 5.26, and 5.06 MeV-rays. Alpha-decaying isomer pairs were discovered in¹⁶⁷Re and¹⁶⁹Re. The measured half-lives are 2.3(2)s for¹⁶⁶Re, 3.4(4)s and 6.2(5)s for¹⁶⁷Re, 4.4(1)s for¹⁶⁸Re, 8.1(5)s and 16.3(8)s for¹⁶⁹Re, and 9.2(2)s for¹⁷⁰Re. The nuclear structure is discussed in terms of single-particle states.This work has been funded by the German Federal Minister for Research and Technology (BMFT) under contract number 06GÖ105     

Investigation of the fusion reaction27Al+236U→263105 at excitation energies of 57 MeV and 65 MeV

The neutron-deficient isotopes^257,258105 were produced in the reaction²⁷Al+²³⁶u in 6n and 5n evaporation channels, respectively. The evaporation residues emerging from the target were separated in-flight from the projectiles and from products of different nuclear reactions by the electrostatic separator VASSILISSA [1]. The isotopes were then implanted into position-sensitive silicon detectors and identified using the --correlation method. The measured production cross-section is (5n)=(0.45±0.20)nb atE _P =154 MeV and (6n)=(0.075±0.055) nb atE _P =163 MeV. These cross-sections are compared with data measured for the same isotopes in the more symmetrical reaction⁵⁰Ti+²⁰⁹Bi.     

Conditional solubility versus pO2− of cerium(III) oxide in molten equimolar NaCl+KCl at 727°C

Reactions between cerium trichloride and oxide ions were studied in NaCl+KCl (1/1) at 1000°K, by potentiometry with a calcia-stabilized zirconia membrane electrode. Titration curves clearly demonstrated the existence of soluble cerium oxychloride (CeO⁺) and precipitated cerium oxide (Ce₂O₃), with respective dissociation constants 10^?11 and 10^?30 (molality scale). The corresponding conditional solubility diagram {log S (Ce^III)=f(pO^2?)} is presented and discussed.     

GRECP/5e‐MRD‐CI calculation of the electronic structure of PbH

The correlation calculation of the electronic structure of PbH is carried out with the generalized relativistic effective core potential (GRECP) and multireference single‐ and double‐excitation configuration interaction (MRD‐CI) methods. The 22‐electron GRECP for Pb is used and the outer core 5s, 5p, and 5d pseudospinors are frozen using the level‐shift technique, so only five external electrons of PbH are correlated. A new configuration selection scheme with respect to the relativistic multireference states is employed in the framework of the MRD‐CI method. The [6, 4, 3, 2] correlation spin–orbit basis set is optimized in the coupled cluster calculations on the Pb atom using a recently proposed procedure, in which functions in the spin–orbital basis set are generated from calculations of different ionic states of the Pb atom and those functions are considered optimal that provide the stationary point for some energy functional. Spectroscopic constants for the two lowest‐lying electronic states of PbH (²Π_1/2, ²Π_3/2) are found to be in good agreement with the experimental data. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002     

一种适用于终端移动的OFDM无线局域网的信道估计方法

本文提出了一种适用于具有移动终端的OFDM无线局域网的信道估计方法.该方法采用了卡尔曼滤波算法进行了信道估计,并利用导频进行信道跟踪.将基于训练序列的信道估计结果作为Kalman滤波器的初始值和观测值,用基于导频的信道估计结果来计算Kalman滤波器参数.并利用导频进一步跟踪信道在时间上的变化.Simulink仿真结果表明,该算法比基于导频的信道估计方法和基于训练序列的信道估计方法效果都要好.     

Rényi Entropies of Multidimensional Oscillator and Hydrogenic Systems with Applications to Highly Excited Rydberg States

The various facets of the internal disorder of quantum systems can be described by means of the Rényi entropies of their single-particle probability density according to modern density functional theory and quantum information techniques. In this work, we first show the lower and upper bounds for the Rényi entropies of general and central-potential quantum systems, as well as the associated entropic uncertainty relations. Then, the Rényi entropies of multidimensional oscillator and hydrogenic-like systems are reviewed and explicitly determined for all bound stationary position and momentum states from first principles (i.e., in terms of the potential strength, the space dimensionality and the states’s hyperquantum numbers). This is possible because the associated wavefunctions can be expressed by means of hypergeometric orthogonal polynomials. Emphasis is placed on the most extreme, non-trivial cases corresponding to the highly excited Rydberg states, where the Rényi entropies can be amazingly obtained in a simple, compact, and transparent form. Powerful asymptotic approaches of approximation theory have been used when the polynomial’s degree or the weight-function parameter(s) of the Hermite, Laguerre, and Gegenbauer polynomials have large values. At present, these special states are being shown of increasing potential interest in quantum information and the associated quantum technologies, such as e.g., quantum key distribution, quantum computation, and quantum metrology.     

Phytochemical Analysis and Anti-Cancer Properties of Extracts of Centaurea castriferrei Borbás & Waisb Genus of Centaurea L

The Centaurea L. (Asteraceae) genus includes many plant species with therapeutic properties. Centaurea castriferrei Borbás & Waisb is one of the least known and least described plants of this genus. The aim of the study was the phytochemical analysis of water and methanol–water extracts (7:3 v/v) obtained from the aerial parts of the plant as well as evaluation of their anticancer activity. Quantitative determinations of phenolic compounds and flavonoids were performed, and the antioxidant potential was measured using the CUPRAC method. The RP-HPLC/DAD analysis and HPLC-ESI-QTOF-MS mass spectroscopy were performed, to determine the extracts’ composition. The antiproliferative activity of the obtained extracts was tested in thirteen cancer cell lines and normal skin fibroblasts using MTT test. Regardless of the extraction method and the extractant used, similar cytotoxicity of the extracts on most cancer cell lines was observed. However, the methanol–water extracts (7:3 v/v) contained significantly more phenolic compounds and flavonoids as well as showing stronger antioxidant properties in comparison to water extracts. Centaurea castriferrei Borbás & Waisb is a rich source of apigenin and its derivatives. In all tested extracts, chlorogenic acid and centaurein were also identified. In vitro research revealed that this plant may be a potential source of compounds with anticancer activity.