宁波金塘锚地走锚断链分析

通过对锚泊船进行受力计算、比较，分析急流、偏荡、浅水效应、锚重等因素与单锚泊船走锚的关系，探寻在金塘锚地及附近经常发生走锚、断链事故的原因，提出了一些防范措施．     

Theoretical study of magnetic coupling interaction in terephthalato‐bridged Ni(II) binuclear systems

The density functional theory combined with broken‐symmetry approach has been successfully extended into the study of the long‐range weak coupling interaction in a binuclear Ni(II) complex bridged by terephthalate dianion. The calculated magnetic coupling constant (?0.27 cm^?1) is well in agreement with the experimental one (?0.33 cm^?1). The relative magnitude of the energies of different spin states has been obtained. The spin delocalization and spin polarization occur between two Ni(II) ions, based on the analysis of the spin density distribution. Weak antiferromagnetic behavior in such a system may result from the competition between spin delocalization and spin polarization where the former is dominant. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004     

Structural modeling and magnetostructural correlations for heterobinuclear Cu(II)–Ni(II) complex

The magnetostructural correlation of model Cu(II)–Ni(II) heterobinuclear complexes was studied by using the broken symmetry approach within the framework of density functional theory. The antiferromagnetic coupling interaction is weakened with the decrease of the dihedral angle between the plane O1CuO2 and the plane O1NiO2 in the core moiety CuO1O2Ni of the model from 180 to 125°, in agreement with the experimental results. The ferromagnetic behavior was also predicted theoretically with dihedral angle less than 125°. The magnetic coupling interaction is reinforced with the increase of the bond angle Cu? O? Ni. The relationship between the magnetic coupling interaction and the spin density localized on the magnetic centers or on the bridging O atoms was investigated. The bond angle Cu? O? Ni for the model with lowest energy was determined and the theoretical value (104°) is a little more than the experimental value (99°). © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002     

两个典型氧桥三核铁(Ⅲ)配合物[Fe3O(O2CCH2OC6H5)6(3H2O)]和[Fe3O(TIEO)2(O2CPh)2Cl3]的局域自旋和磁性质的理论探讨

用从头算波函数(UHF或UDFT波函数)代替ZILSH方法中的半经验波函数得到了ABLSH方法，接着用该方法研究了两个典型氧桥三核铁(Ⅲ)配合物[Fe₃O(O₂CCH₂OC₆H₅)₆(3H₂O)]和[Fe₃O(TIEO)₂(O₂CPh)₂Cl₃]的局域自旋和磁性质。通过计算得到的局域自旋结果和前人的具有可比性，同时所得的磁交换耦合常数和实验值很吻合。该方法可作为研究海森堡型磁性系统(HM)的新工具。     

一种支持断点续传的UV LED固化系统升级方法的研究

针对UV LED固化系统行业存在的调试、升级频繁导致的维护及人员成本突出的问题,提出了一种支持断点续传的UV LED固化系统远程升级方法。利用基于STM32系统的IAP技术配合改良的远程升级程序代替传统J-LINK的调试烧写,节约了调试人员奔赴现场调试的时间和成本。由于远程传输必然有一定的误码率,而利用断点续传技术可以大幅缩减使用GPRS等作为远程传输模块时的流量消耗;考虑到固化系统的安全性,提出利用分包计算CRC和设置备用程序存储区域的方法加强了升级系统的可靠性。实验结果验证了该方法应用于UV LED固化系统远程调试升级的可行性及安全性,并且可以大幅缩减远程通信的流量,这在一定程度上提高了升级系统的安全性。     

Computational studies on the dimers and the thermal dimerization of norbornadiene

In this study, 14 norbornadiene (NBD) dimers and the thermal dimerization mechanism were studied using the hybrid density functional theory (B3LYP) and the second-order multiconfigurational perturbation theory (CASPT2). In the process of dimerization, the biradical stationary points were located using the unrestricted, broken-spin, symmetry approach. The pathways were divided into eight parts to aid the analysis of their mechanisms. Our results indicated that the process for the formation of the cage-like heptacyclo[6.6.0.0.260.3130.411059.01014] tetradecane (HCTD, D14) is highly exothermic (92.15 kcal/mol), indicating that D14 is the most stable NBD dimer. However, the formation of D14 is very difficult to achieve kinetically because of a higher barrier in the thermal dimerization. On the contrary, the formation of exo-cis-exo (D5) is kinetically favorable, but thermodynamically unfavorable at higher temperature. Therefore, the combination of both thermodynamic and kinetic factors indicated that the formation of exo-exo (D9), which resembles the product of the pseudo-Diels-Alder addition, is most likely in the NBD dimerization.     

对全息摄影光路的一种优化

针对现有全息摄影拍摄方法的不足,提出通过利用可调焦距的半导体激光器配合无极分束器实现对拍摄光路的优化,使实验的成功率和实验效果都得到了很大的提高。     

Directed transport of coupled systems in symmetric periodic potentials

In this paper, we discuss the damped unidirectional motions of a coupled lattice in a periodic potential. Each particle in the lattice is subject to a time-periodic ac force. Our studies reveal that a directed transport process can be observed when the ac forces acting on the coupled lattice have a phase shift (mismatch). This directed motion is a collaboration of the coupling, the substrate potential, and the periodic force, which are all symmetric. The absence of any one of these three factors will not give rise to a directed current. We discuss the complex relations between the directed current and parameters in the system. Results in this paper can be accomplished in experiments. Moreover,our results can be generalized to the studies of directed transport processes in more complicated spatially extended systems.     

A Lie group method for molecular rovibrational spectra via the broken symmetry of U(r)(2)⊗U(υ)(4)

A special group chain that is appropriate for describing the rovibrational spectra of linear triatomic molecules with respect to both the vibration and the rotation of molecules as harmonic oscillators is given, and the corresponding Hamiltonian is constructed. The eigenvalue expression of the Hamiltonian is similar to the formula commonly used to calculate the rovibrational spectra of linear triatomic molecules. This method eliminates the physical uncertainty brought about by a variety of group chains. The relationships between parameters in the present expression and those in the commonly used expressions are given. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 53–59, 2001