Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH

set of energies at different internuclear distances for the ground electronic state and two excited electronic states of NaH molecule have been calculated using valence internally contracted multireference configuration interaction(MRCI) including Davidson correction and three basis sets. Then, a potential energy curve (PEC) for each state was determined by extrapolating MRCI energies to the complete basis sets limit. Based on the PECs, accurate vibrational energy levels and rotational constants were determined. The computational PECs are were fitted to analytical potential energy functions using the Murrell-Sorbie potential function. Then, accurate spectroscopic parameters were calculated. Compared with experimental results, values obtained with the basis set extrapolation yield a potential energy curve that gives accurate vibrational energy levels, rotational constants and spectroscopic parameters for the NaH molecule. (C) 2004 Elsevier B.V. All rights reserved.

Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule

The equilibrium properties and potential energy curves of the ground electronic state of CaF have been calculated using the Brueckner Doubles calculation with a triples contribution added [BD(T)] and the gradient-corrected density functional theory with three-parameter exact exchange mixing (B3LY-P) method, with 6-311 + G*,6-311 + G(2df,2pd) and 6-311 + G(3df,3pd) basis sets. All the computational PECs are fitted to analytical potential energy functions using Murrell-Sorbie, Huxley and Tang-Toennies potentials. Based on this, the spectroscopic parameters are calculated, and then compared with some other theoretical and experimental data. (C) 2004 Elsevier B.V. All rights reserved.

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

Size- And Temperature-Dependent Thermal Expansion Coefficient Of A Nanofilm

The thermal expansion coefficient (TEC) of an ideal crystal is derived by using a method of Boltzmann statistics. The Morse potential energy function is adopted to show the dependence of the TEC on the temperature. By taking the effects of the surface relaxation and the surface energy into consideration, the dimensionless TEC of a nanofilm is derived. It is shown that with decreasing thickness, the TEC can increase or decrease, depending on the surface relaxation of the nanofilm.

Single-molecule dynamics reveals cooperative binding-folding in protein recognition

The study of associations between two biomolecules is the key to understanding molecular function and recognition. Molecular function is often thought to be determined by underlying structures. Here, combining a single-molecule study of protein binding with an energy-landscape-inspired microscopic model, we found strong evidence that biomolecular recognition is determined by flexibilities in addition to structures. Our model is based on coarse-grained molecular dynamics on the residue level with the energy function biased toward the native binding structure ( the Go model). With our model, the underlying free-energy landscape of the binding can be explored. There are two distinct conformational states at the free-energy minimum, one with partial folding of CBD itself and significant interface binding of CBD to Cdc42, and the other with native folding of CBD itself and native interface binding of CBD to Cdc42. This shows that the binding process proceeds with a significant interface binding of CBD with Cdc42 first, without a complete folding of CBD itself, and that binding and folding are then coupled to reach the native binding state.

双模式相关技术研究与实现

文中研究的相关跟踪技术主要应用于飞航导弹的末制导。现阶段，激光制导技术、GPS制导技术、合成孔径雷达（SAR）制导技术在我国的实际应用还不成熟，传统的电视、红外制导技术仍然具有很强的生命力，因而，基于可见光的视频相关跟踪技术具有重要的研究价值。本文主要论述的两种相关算法是：多灰度点相关（MPC）、区域模板相关（RTC）。其中多点相关（MPC）算法的跟踪灵敏度高，定位精度好，硬件实现比较方便，实时性能好；区域模板相关算法（RTC），在图像的匹配过程中，不仅考虑了目标区域的灰度特征，而且兼顾了区域里多灰度层次的位置特征、面积特征，算法具有很好的鲁棒性。文中深入研究了两种相关跟踪算法，并针对它们在实际应用中的不足，提出了有效的改善措施。最后，本文对两种相关跟踪算法进行了初步融合，一是：通过粗匹配、精匹配过程来选取目标跟踪点；二是：提出了一种度量模板更新的能量准则函数。大量的仿真实验结果表明：改进后的两种相关跟踪技术可以较好地完成一些复杂背景下的目标跟踪任务，两种算法的有效结合又进一步提高了目标跟踪的稳定性能和可靠性能。本文研究的一些相关跟踪技术已经运用到实际工程项目中。

Elliptic Object Detection Based on Shape Preserving and Active Contour

本文通过形状约束方程(组)与一般主动轮廓模型结合,将目标形状与主动轮廓模型融合到统一能量泛函模型中,提出了一种形状保持主动轮廓模型即曲线在演化过程中保持为某一类特定形状。模型通过参数化水平集函数的零水平集控制演化曲线形状,不仅达到了分割即目标的目的,而且能够给出特定目标的定量描述。根据形状保持主动轮廓模型,建立了一个用于椭圆状目标检测的统一能量泛函模型,导出了相应的Euler-Lagrange常微分方程并用水平集方法实现了椭圆状目标检测。此模型可以应用于眼底乳头分割,虹膜检测及相机标定。实验结果表明,此模型不仅能够准确的检测出给定图像中的椭圆状目标,而且有很强的抗噪、抗变形及遮挡性能。

基于MRF模型的油气储层属性随机建模方法研究

Stochastic reservoir modeling is a technique used in reservoir describing. Through this technique, multiple data sources with different scales can be integrated into the reservoir model and its uncertainty can be conveyed to researchers and supervisors. Stochastic reservoir modeling, for its digital models, its changeable scales, its honoring known information and data and its conveying uncertainty in models, provides a mathematical framework or platform for researchers to integrate multiple data sources and information with different scales into their prediction models. As a fresher method, stochastic reservoir modeling is on the upswing. Based on related works, this paper, starting with Markov property in reservoir, illustrates how to constitute spatial models for catalogued variables and continuum variables by use of Markov random fields. In order to explore reservoir properties, researchers should study the properties of rocks embedded in reservoirs. Apart from methods used in laboratories, geophysical means and subsequent interpretations may be the main sources for information and data used in petroleum exploration and exploitation. How to build a model for flow simulations based on incomplete information is to predict the spatial distributions of different reservoir variables. Considering data source, digital extent and methods, reservoir modeling can be catalogued into four sorts: reservoir sedimentology based method, reservoir seismic prediction, kriging and stochastic reservoir modeling. The application of Markov chain models in the analogue of sedimentary strata is introduced in the third of the paper. The concept of Markov chain model, N-step transition probability matrix, stationary distribution, the estimation of transition probability matrix, the testing of Markov property, 2 means for organizing sections-method based on equal intervals and based on rock facies, embedded Markov matrix, semi-Markov chain model, hidden Markov chain model, etc, are presented in this part. Based on 1-D Markov chain model, conditional 1-D Markov chain model is discussed in the fourth part. By extending 1-D Markov chain model to 2-D, 3-D situations, conditional 2-D, 3-D Markov chain models are presented. This part also discusses the estimation of vertical transition probability, lateral transition probability and the initialization of the top boundary. Corresponding digital models are used to specify, or testify related discussions. The fifth part, based on the fourth part and the application of MRF in image analysis, discusses MRF based method to simulate the spatial distribution of catalogued reservoir variables. In the part, the probability of a special catalogued variable mass, the definition of energy function for catalogued variable mass as a Markov random field, Strauss model, estimation of components in energy function are presented. Corresponding digital models are used to specify, or testify, related discussions. As for the simulation of the spatial distribution of continuum reservoir variables, the sixth part mainly explores 2 methods. The first is pure GMRF based method. Related contents include GMRF model and its neighborhood, parameters estimation, and MCMC iteration method. A digital example illustrates the corresponding method. The second is two-stage models method. Based on the results of catalogued variables distribution simulation, this method, taking GMRF as the prior distribution for continuum variables, taking the relationship between catalogued variables such as rock facies, continuum variables such as porosity, permeability, fluid saturation, can bring a series of stochastic images for the spatial distribution of continuum variables. Integrating multiple data sources into the reservoir model is one of the merits of stochastic reservoir modeling. After discussing how to model spatial distributions of catalogued reservoir variables, continuum reservoir variables, the paper explores how to combine conceptual depositional models, well logs, cores, seismic attributes production history.

DISTRIBUTION FUNCTION OF A DRIFTING ELECTRON-GAS FOR GENERAL ENERGY-BAND STRUCTURES

The usual application of the Lei-Ting balance equation method for treating electron transport problems makes use of a Fermi distribution function for the electron motion relative to the center of mass. It is pointed out that this presumes the existence of a moving frame of reference that is dynamically equivalent to the rest frame of reference, and this is only true for electrons with a constant effective mass. The method is thus inapplicable to problems where electrons governed by a general energy-band dispersion E(k) are important (such as in miniband conduction). It is demonstrated that this difficulty can be overcome by introducing a distribution function for a drifting electron gas by maximizing the entropy subject to a prescribed average drift velocity. The distribution function reduces directly to the usual Fermi distribution for electron motion relative to the center of mass in the special case of E(k)=($) over bar h(2)\k\(2)/2m*. This maximum entropy treatment of a drifting electron gas provides a physically more direct as well as a more general basis for the application of the balance equation method.

Statistical-theory of multiphoton excitation of polyatomic-molecules based on the wigner function

This paper is aimed at establishing a statistical theory of rotational and vibrational excitation of polyatomic molecules by an intense IR laser. Starting from the Wigner function of quantum statistical mechanics, we treat the rotational motion in the classical approximation; the vibrational modes are classified into active ones which are coupled directly with the laser and the background modes which are not coupled with the laser. The reduced Wigner function, i.e., the Wigner function integrated over all background coordinates should satisfy an integro-differential equation. We introduce the idea of ``viscous damping'' to handle the interaction between the active modes and the background. The damping coefficient can be calculated with the aid of the well-known Schwartz–Slawsky–Herzfeld theory. The resulting equation is solved by the method of moment equations. There is only one adjustable parameter in our scheme; it is introduced due to the lack of precise knowledge about the molecular potential. The theory developed in this paper explains satisfactorily the recent absorption experiments of SF6 irradiated by a short pulse CO2 laser, which are in sharp contradiction with the prevailing quasi-continuum theory. We also refined the density of energy levels which is responsible for the muliphoton excitation of polyatomic molecules.

Transient Temperature Distribution in a Sheet Metal by Low-Energy Laser Scanning

Low-energy laser-heating techniques are widely used in engineering applications such as, thinfilm deposition, surface treatment, metal forming and micro-structural pattern formation. In this paper,under the conditions of ignoring the thermo-mechanical coupling, a numerical simulation on the spatialand temporal temperature distribution in a sheet metal produced by the laser beam scanning in virtue of thefinite element method is presented. Both the three-dimensional transient temperature field and thetemperature evolution as a function of heat penetrating depth in the metal sheet are calculated. Thetemperature dependence of material properties was taken into account. It was shown that, after taking thetemperature dependence of the material absorbance effect into consideration, the temperature change ratealong the scanning direction and the temperature maximum were both increased.

Detection of constitutive heterodimerization of the integrin Mac-1 subunits by fluorescence resonance energy transfer in living cells

Macrophage differentiation antigen associated with complement three receptor function (Mac-1) belongs to beta(2) subfamily of integrins that mediate important cell-cell and cell-extracellular matrix interactions. Biochemical studies have indicated that Mac-1 is a constitutive heterodimer in vitro. Here, we detected the heterodimerization of Mac-1 subunits in living cells by means of two fluorescence resonance energy transfer (FRET) techniques (fluorescence microscopy and fluorescence spectroscopy) and our results demonstrated that there is constitutive heterodimerization of the Mac-1 subunits and this constitutive heterodimerization of the Mac-1 subunits is cell-type independent. Through FRET imaging, we found that heterodimers of Mac-1 mainly localized in plasma membrane, perinuclear, and Golgi area in living cells. Furthermore, through analysis of the estimated physical distances between cyan fluorescent protein (CFP) and yellow fluorescent protein (YFP) fused to Mac-1 subunits, we suggested that the conformation of Mac-1 subunits is not affected by the fusion of CFP or YFP and inferred that Mac-1 subunits take different conformation when expressed in Chinese hamster ovary (CHO) and human embryonic kidney (HEK) 293T cells, respectively. (c) 2006 Elsevier Inc. All rights reserved.

Energy spectrum of fermionized bosonic atoms in optical lattices

We investigate the energy spectrum of fermionized bosonic atoms, which behave very much like spinless noninteracting fermions, in optical lattices by means of the perturbation expansion and the retarded Green's function method. The results show that the energy spectrum splits into two energy bands with single-occupation; the fermionized bosonic atom occupies nonvanishing energy state and left hole has a vanishing energy at any given momentum, and the system is in Mott-insulating state with a energy gap. Using the characteristic of energy spectra we obtained a criterion with which one can judge whether the Tonks-Girardeau (TG) gas is achieved or not.

Energy spectrum of two-component Bose-Einstein condensates in optical lattices

With the method of Green's function, we investigate the energy spectra of two-component ultracold bosonic atoms in optical lattices. We End that there are two energy bands for each component. The critical condition of the superfluid-Mott insulator phase transition is determined by the energy band structure. We also find that the nearest neighboring and on-site interactions fail to change the structure of energy bands, but shift the energy bands only. According to the conditions of the phase transitions, three stable superfluid and Mott insulating phases can be found by adjusting the experiment parameters. We also discuss the possibility of observing these new phases and their transitions in further experiments.