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

建立原子和分子数据库以更好地制定重离子癌症治疗方案。

基本信息

批准号：
16500052
负责人：
SUZUKI Reiko
金额：
$ 2.37万
依托单位：
Hitotsubashi University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2004
资助国家：
日本
起止时间：
2004 至 2006
项目状态：
已结题

项目摘要

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.

利用（H+ CH_2，C_2H_4，C_2H_6，NH_2，H_2O）^~+体系的绝热势和目标分子在不同取向上的分子轨道耦合，对它们的碰撞过程进行了理论研究.在质子与目标分子的电荷转移过程中，采用密耦方法计算了散射截面，研究了反应过程、电离、解离和碎裂过程.在我们以前的工作中，我们对各种体系，如（H+ CH 4）^+，（H+ C2 H2）^+等进行了密耦合计算，本研究就是对这些原子/分子碰撞过程的一系列研究，并对这些原子-分子反应进行更深入的研究。与简单的分子体系（如（H+H2）^+）相比，这些复杂分子的碰撞反应需要考虑大量的激发态和终态，所需的数据库也比以往的体系大得多，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、放射学等。为了建立一个可靠的数据库，对理论计算和实验结果进行了仔细的重新评估。我们现在正继续使数据库对广泛的应用有用。在这些研究之后，生物分子解离过程库正在为材料科学和生物医学应用而发展。其中，O^+/H_2和H^+/H_2O分子的断裂解离反应是生物学和环境科学中的重要研究课题之一。对这些应用的数据库也进行了研究。