He+H+2及其同位素取代反应的立体动力学研究

运用准经典轨线方法,基于AQUILANTI势能面, 在碰撞能为145 kJ/mol时,对He+H⁺₂及其同位素取代反应的立体动力学性质进行了理论研究.对k-j′两矢量相关和k-k′-j′三矢量相关的分布函数,以及产物转动取向参数进行了详细的讨论.结果表明,He+HH⁺→HeH⁺+H,He+HD⁺→HeH⁺+ 关键词： 矢量相关 立体动力学 准经典轨线方法     

反应物振动激发对反应He+H+2→HeH++H影响的准经典轨线研究

基于PPA势能面(Palmieri,P.;Puzzarini,C.;Aquilanti,V.Mol.Phys.,2000,98:1835),运用准经典轨线(quasi-classical trajectory)方法,对反应He+H+2(v=0-2,j=0)→HeH++H的立体动力学性质进行了理论研究.结果表明,反应物振动激发对反应的k-j'两矢量相关和k-k'-j'三矢量相关分布都产生了较大影响.除此之外,极化微分反应截面对振动量子数v也非常敏感.     

具有边梁加固的板弯曲问题的变分-差分方法研究

具有边梁加固的板的弯曲问题,其平衡方程模型为四阶椭圆型偏微分方程的边值问题,其中的自然边界条件涉及到了沿板边的切线和法线方向的高阶导数,对于非均匀、变厚度的板,该问题还具有"变系数"的特点.由问题的变分模型入手,应用变分-差分方法构造了该边值问题的一个差分格式.由于该方法能够结合平衡方程模型中的边界条件以消除沿板边的高阶导数项,因而,所得差分算子仅仅依赖于板面网格结点,并且保持了差分算子的对称、正定性质.同时,将已得算法在计算机上进行了数值模拟,并与现有文献进行了对比计算.结果显示本文所给出的算法具有较高的精确度,该算法将可用于定量地揭示板与边梁之间相互作用的规律,为工程设计提供参考依据.     

碳离子治疗中分野照射技术的Monte Carlo模拟

为阐述分野照射治疗方式应用于中国科学院近代物理研究所(IMP) 肿瘤重离子临床治疗试验研究的理论基础,利用Monte Carlo (MC) 软件包Gate/Geant4 模拟计算了碳离子束分野照射分衔接处的横向剂量分布,得到了患者摆位误差±1.0 mm范围内的横向剂量分布和分野衔接处中心剂量随分野间距的变化关系,计算了分野间距5.0 mm的横向剂量分布。将分野间距5.0 mm的分野照射与整野照射的MC结果进行比较,发现:在靶区范围内两者模拟的剂量偏差在6.8% 以内,符合程度较好,并提出了在患者定位精确度较高的情况下(即患者治疗体位摆位误差在±1.0 mm范围) 解决分野衔接处剂量热点问题的可行方法,从而较大幅度地提高了分野照射时靶区范围内的剂量均匀性。To characterize the theoretical basis of eld patching technique in carbon ion beam therapy, Monte Carlo software package Gate/Geant4 was used to simulate the lateral dose distribution of matched elds. The lateral dose distribution of the matched elds within 1.0 millimeter of patient positioning error and the relationship between the central dose of the matched elds and the eld patching gap were obtained. Moreover, the lateral dose pro le of eld patching irradiation with 5.0 mm gap was simulated. While comparing the lateral dose distribution of eld patching irradiation with 5.0 mm gap with the undivided eld irradiation, a good agreement between both results with a maximum dose deviation of 6.8% was observed within the target volume.Hence a feasible method for solving the issue of dose hotspots during eld patching under the condition of higher patient positioning accuracies (patient positioning error within 1.0 millimeter) was proposed and the dose homogeneit within the target volume could be greatly improved when eld patching technique is adopted in carbon ion beam therapy.     

碰撞能对O++DH (v=0, j=0)→OD++H的准经典轨线

运用准经典轨线的方法,基于RODRIGO势能面,研究反应体系O⁺+DH (v=0, j=0)→OD⁺+H的立体动力学性质. 对描述k-j′两矢量相关和k-k′-j′三矢量相关的分布函数P(θr)和P(φr)以及产物转动取向参数进行了详细的讨论,发现极化微分反应截面呈现有趣的现象. 计算了反应几率与反应截面. O⁺+DH (v=0, j=0)→OD⁺+H反应的立体动力学性质对体系的碰撞能非常敏感.     

Theoretical study of stereodynamics for reaction O(3P)+HCl

<正>The vector correlation between products and reagents for reaction O(~3P)+HCl→OH+Cl is studied using a quasiclassical trajectory(QCT) method on the benchmark potential energy surface of the ground ~3A" state[Ramachandran and Peterson,J.Chem.Phys.119(2003)9550].The generalised differential cross section(2π/σ)(dσ_(00)/dω_t) is presented in the centre of mass frame.The distribution of dihedral angles,P(φr),and the distribution of angles between k and j', P(θ_r),are calculated.The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work.The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.     

重离子放射治疗双微小展宽峰组合照射方法

在基于被动式束流配送系统的分层适形重离子治疗当中,需要利用微型脊形过滤器（mini ridge filter,mini-RF）将单能重离子束Bragg峰展宽为峰区近似高斯分布的微小展宽峰（mini spread-out Bragg peak,mini-SOBP）,从而达到减少照射分层数及照射时间的目的。采用较宽的mini-SOBP可以有效减少照射分层数,但会增大展宽Bragg峰（SOBP）远端剂量跌落距离,增加对靶区后方正常组织或危及器官的辐照剂量。这一问题可以通过双mini-SOBP的组合照射方法来解决。使用2种mini-RF对单能重离子束Bragg峰略微展宽得到2种半高宽（FWHM）且剂量分布近似高斯分布的mini-SOBP,通过基于放射生物学模型的剂量优化,证实了在SOBP平顶区按生物有效剂量均匀和物理吸收剂量均匀的展宽情况下,双mini-SOBP组合照射方法均可以在减少照射分层数的同时较大幅度地减小SOBP远端剂量跌落距离。In layer-stacking conformal heavy-ion therapy based on passive beam delivery system,it is necessary to minimize the layer numbers and reduce irradiation time for layer-stacking conformal heavy-ion therapy.Gaussian shaped mini spread-out Bragg peaks (mini-SOBP) were generated by mini ridge filters (mini-RF) for monoenergetic heavy ion beams.It is effective to minimize the layer number by using mini-SOBPs with the bigger full width at the half maximum (FWHM),but in this way the distal dose fall-off distance of a spread-out Bragg peak (SOBP) will be enlarged,increasing the radiation damage to normal tissue or organ at risk behind the target volume.This issue could be solved by using mini-SOBPs based combinatorial irradiation method.In this study,Gaussian shaped mini-SOBPs with two different FWHMs were generated by two different mini-RFs for monoenergetic heavy ion beams.Based on radiobiological model calculations and dose optimizations,the mini-SOBPs based combinatorial irradiation method was confirmed to reduce the distal dose fall-off distances of SOBPs while minimizing the layer numbers for layer-stacking conformal heavy-ion therapy.     

D CH_4反应的SVRT含时波包理论研究

基于Jordan和Gilbert势能面,用SVRT(semirigidvibratingrotortarget)模型,对D CH4反应进行了含时波包动力学研究,计算得到了不同初始振动转动态的总反应几率、积分散射截面和热速率常数.计算结果与H CH4反应进行了比较和讨论.反应几率随平动能的变化曲线呈现出显著的量子共振特性.通过对j=0时,v=0、1、2的反应几率的计算,看出H-CH3的振动激发极大地提高了反应几率,而反应阈能明显降低,说明反应分子的振动能对分子的碰撞反应有重要贡献.对v=0时,j=0、1、2、3的反应几率的计算,得出转动量子数j的增大也会使反应几率有较大的提高,但反应阈能基本不变.