OH分子基态（X2Π）的结构与势能函数

采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X²Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理，导出了OH分子基态(X²Π)的合理离解极限，采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(B_e，α_e，ω_e和ω_eχ_e)，计算结果与实验数据符合得相当好. 关键词： OH分子 2Π)')" href="#">基态(X²Π) 势能函数     

A time domain analysis of wave motions in chiral materials

A time domain analysis of the equations governing wave propagation in an unbounded chiral medium is presented by a spectral family approach and by a direct eigenfunction expansion using Beltrami–Moses fields.     

孤立的Eu2+在立方晶场中基态能级的分裂

用量子力学微扰论方法计算了Eu^2 在立方晶场中基态能级分裂的一级修正，并给出了相应能级的零级近似波矢。     

Lowest breathing mode of bosonic helium clusters

We analyze various microscopic calculations of vibrational frequencies for ⁴He_N clusters, N = 3-728. The lowest breathing frequency with total angular momentum J = 0 varies smoothly as a function of N, with a maximum around N = 50-120. Received 11 July 2001     

森林地表火火行为预测预报系统

本文从地表火蔓延的本质入手，建立了一整套求解地表火行为特征量的数学模型，并运用现代软件编制技术，成功地编制出预测预报地表火行为的计算机软件。该系统能预测复杂地形、气象条件和可燃物分布情形下，火蔓延过程中不同阶段的火行为状况。算例结果表明，系统在预测结果的合理性和准确性等方面优于美国的BEHAVE程序。     

Solitary wave solutions for a general Boussinesq type fluid model

The possible solitary wave solutions for a general Boussinesq (GBQ) type fluid model are studied analytically. After proving the non-Painlevé integrability of the model, the first type of exact explicit travelling solitary wave with a special velocity selection is found by the truncated Painlevé expansion. The general solitary waves with different travelling velocities can be studied by casting the problems to the Newtonian quasi-particles moving in some proper one dimensional potential fields. For some special velocity selections, the solitary waves possess different shapes, say, the left moving solitary waves may possess different shapes and/or amplitudes with those of the right moving solitons. For some other velocities, the solitary waves are completely prohibited. There are three types of GBQ systems (GBQSs) according to the different selections of the model parameters. For the first type of GBQS, both the faster moving and lower moving solitary waves allowed but the solitary waves with“middle” velocities are prohibit. For the second type of GBQS all the slower moving solitary waves are completely prohibit while for the third type of GBQS only the slower moving solitary waves are allowed. Only the solitary waves with the almost unit velocities meet the weak non-linearity conditions.     

Laser spectroscopic visualization of hydrogen bond motions in liquid water

Ultrafast pump-probe experiments are described permitting a visualization of molecular motions in diluted HDO/D₂O solutions. The experiments were realized in the mid-infrared spectral region with a time resolution of 150 fs. They were interpreted by a careful theoretical analysis, based on the correlation function approach of statistical mechanics. Combining experiment and theory, stretching motions of the OHO bonds as well as HDO rotations were ‘filmed’ in real time. It was found that molecular rotations are the principal agent of hydrogen bond breaking and making in water. Recent literatures covering the subject, including molecular dynamics simulations, are reviewed in detail.     

Phase diagram of the extended hubbard model with pair hopping interaction

A one-dimensional model of interacting electrons with on-site U, nearest-neighbor V, and pair-hopping interaction W is studied at half-filling using the continuum limit field theory approach. The ground state phase diagram is obtained for a wide range of coupling constants. In addition to the insulating spin-density wave (SDW) and charge-density wave (CDW) phases for large U and V, respectively, we identify a bond-charge-density-wave (BCDW) phase W < 0, | U - 2V| < | 2W| and a bond-spin-density-wave (BSDW) for W > 0, | U - 2V| < W. The possibility of bond-located ordering results from the site-off-diagonal nature of the pair-hopping term and is a special feature of the half-filled band case. The BCDW phase corresponding to an enhanced Peierls instability in the system. The BdSDW is an unconventional insulating magnetic phase, characterized by a gapless spin excitation spectrum and a staggered magnetization located on bonds between sites. The general ground state phase diagram including insulating, metallic, and superconducting phases is discussed. A transition to the η-superconducting phase at | U - 2V| ≪ 2t?W is briefly discussed. Received 20 February 2002 / Received in final form 11 April 2002 Published online 19 July 2002     

Exact L 2 Small Balls of Gaussian Processes

We prove a comparison theorem extending Li(6) and develop a complex-analytic approach to treat L ² small ball probabilities of Gaussian processes. We demonstrate the techniques for the m-times integrated Brownian motions and in examples where one can not apply Li comparison theorem.     

Lower Bound for the Interatomic Distance in Lennard-Jones Clusters

We prove in this article lower bounds and upper bounds for the interatomic distance in cluster of atoms minimizing the Lennard-Jones energy. Our main result is in dimension three, but we also prove it in the two-dimensional case, since it seems interesting from a theoretical point of view.