Establishment of Atomic and Molecular Database for Better Treatment Plan in Heavy-Ion Cancer Therapy.

利用（H+ CH2, C2H4, C2H6, NH2, H20）^+体系的绝热势和靶分子在不同取向上的MO偶联，对它们的碰撞过程进行了理论研究。在质子与靶分子的电荷转移过程中，采用紧密耦合方法计算了散射截面，并对反应过程、电离、解离和碎片化进行了研究。在我们之前的工作中，我们已经对（H+CH4）^+、（H+C2H2）^+等多种体系进行了紧密耦合计算。本研究是一系列原子/分子碰撞过程，并对这些原子-分子反应进行更深入的研究。与简单分子系统相比，as (H+H2)^+需要考虑这些复杂分子碰撞反应的如此多的激发态和终态，所需的数据库也比以往的系统大得多。这些碰撞过程的数值数据库在许多应用中是可变的，如表面科学、纳米技术和放射学。现在对理论计算和实验结果进行仔细的重新评估，以便根据上述过程建立一个可靠的数据基础。我们现在正在继续使数据库对广泛的应用有用。在这些研究的基础上，生物分子解离过程的文库正在材料科学和生物医学领域得到应用。其中，O^+/H_2和H^+/H_2O分子的断裂和解离是生物和环境科学中有趣的反应之一。并对这些应用的数据库进行了研究。

Theoretical studies on collision process of (H+ CH2, C2H4, C2H6, NH2, H20)^+ systems has been done by using adiabatic potential of their systems and MO couplings at various orientations of target molecule. On the charge transfer process of proton with target molecule, a scattering cross section was calculated by means of close-coupling method, and reaction processes, ionization, dissociation, and fragmentation were investigated. In our previous work, close-coupling calculation has been carried out on various systems, as (H+CH4)^+, (H+C2H2)^+ and so on. This study is a series of these atom/molecule collision process, and for closer investigations on these atom-molecule reactions. Comparing with simple molecule systems, as (H+H2)^+, it is necessary to consider so many excitation sates and final states on the collision reaction of these complex molecules, and the required data base is much larger than the previous systems.These numerical databases on collision process is variable in many applications, such as surface science, nano-technology, and radiology. A careful reassessment of theoretical calculations and experimental results is now performed in order to construct a reliable data base on the above processes. We are now continuing to make a database useful to wide applications. Following these researches, libraries of dissociation process of bio-molecules are now under progress for material science and biomedical applications. Among them, fragmentation and dissociation of O^+/H_2 and H^+/H_2O molecule is one of the interesting reactions in biology and environment science. The data libraries for these applications were also studied.