飞秒激光脉宽对非绝热耦合分子波包运动的影响研究

利用含时波包法研究了强飞秒泵浦-探测激光场中激光脉宽对非绝热耦合NaI分子波包运动的影响.发现波包的振荡周期随脉宽增长而增大,而振荡幅度随脉宽增长而减小.非绝热效应引起的波包在交叉区域的分裂情况影响各态布居.脉宽增长,NaI分子的激发概率增大,而解离概率减小.研究表明调节激光场脉宽可实现对波包运动的控制从而控制态布居的选择性分布.研究结果可以为实验上实现分子的光控制以及量子调控过程提供一定的参考.     

B→（J/ψ,η_c）K decays in the perturbative QCD approach

In this paper,we calculated the B →（J/ψ,ηc） K decays in the perturbative QCD（pQCD） factorization approach with the inclusion of the partial next-to-leading order（NLO） contributions. With the inclusion of the significant enhancement from the NLO vertex corrections,the NLO pQCD predictions for the branching ratios agree with the data within 2σ errors：Br（B0 → J/ψK0） = 5.2-＋32..58×10-4,Br（B＋ → J/ψK＋） = 5.6-＋32..79×10-4,Br（B0 →ηcK0） = 5.5-＋22..30 × 10-4,Br（B＋ →ηcK＋） = 5.9-＋22..51 × 10-4.     

频率啁啾激光场中锂原子的激发与态囚禁

采用含时多态展开方法,对不同频率啁啾激光场中里德堡锂原子布居数的相干迁移特性进行了计算研究。结果表明：布居数跃迁几率对激光脉冲形状、激光场强度、啁啾率等参数非常敏感,在合适的激光参数下,可以实现布居数在四个量子态之间的完全迁移和量子态的囚禁。     

(2+1)维孤子系统的多孤子解和分形结构

利用投射方程法和变量分离法,得到了(2+1)维非对称Nizhnik-Novikov-Veselov系统的新显式精确解.根据得到的孤波解,构造出了该系统的多孤子和分形孤子.     

On the heat of formation of nitromethane

Two experimental values (?19.3 ± 0.3 and ?17.8 ± 0.1 kcal/mol) for the gas phase heat of formation (δ_fH) (298k) of nitromethane have been reported. Although these values differ by only 1.5 kcal/mol, substantially greater differences in theoretical and experimental results occur when these differing values are used to calculate thermodynamic properties. This is especially evident when these two values for the δ_fH of nitromethane are used to calculate thermodynamic properties of polynitro compounds. For example, when density functional theory (DFT) is coupled with the use of isodesmic reactions, the Δ_fH of octanitrocubane is calculated to be 160.6 or 172.6 kcal/mol, depending on which value is used. It should also be appreciated that several computational theories depend upon having access to reliable experimental data for testing and development. We have examined this discrepancy using several computational models and several levels of theory. Our results coupled with a comprehensive review of the literature support the lower (?19.3 ± 0.3 kcal/mol) experimental value. This is problematic because the higher value (?17.8 ± 0.1 kcal/mol) has been used in the development and/or testing of several semiempirical quantum mechanical models as well as ab initio Gaussian theory (G2 and G3). Copyright © 2008 John Wiley & Sons, Ltd.     

O + NH反应在3A’’和1A’’势能面上的量子含时波包动力学研究

对于O + NH反应,在3A’’和1A’’ 势能面（Guadagnini R, Schatz G C, Walch S P. Global potential energy surface for the lowest 1A’, 3A’’, and 1A’’ states of HNO [J]. J. Chem. Phys., 1995,10:774）上,我们运用coupled state or centrifugal sudden (CS)近似和close coupling or Coriolis coupled (CC)方法进行了量子动力学计算。通过比较两种方法得到的总的反应几率,我们发现对于两个势能面上的标题反应,CS近似是失效的。我们还讨论了用CS和CC方法得到的速率常数,并进行了结果比较。     

高阶色散下啁啾孤子的演化特性

本文解析地研究初始注入光纤的带啁啾Sech形脉冲(1≠N<3/2)的演化特性。在文献5的基础上,主要利用变分原理,同时把高阶色散项作为摄动项,近似求解了脉冲振幅、脉宽以及频率啁啾参数随传输距离的演化方程。结果表明,高阶色散有助于光纤中渐近孤子的形成。