Potential Energy Surface Topography and Chemical Reaction Dynamics

势能表面形貌和化学反应动力学

• 批准号: 63540357
• 负责人: NAKAMURA Hiroki
• 金额: $ 0.83万
• 依托单位: Okazaki National Research Institutes, Institute for Molecular Science
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (C)
• 财政年份: 1988
• 资助国家: 日本
• 起止时间: 1988 至 1989
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-63540357/
• 关键词: Chemical Reaction Dynamics; Atom Transfer Reaction; Hyperspherical Coordinates; Adiabatic Approximation; Sudden Approximation; Rotational Transition; Independent Events Approximation; Chaos; ポテンシャルエネルギー曲面; 反応断面積; 反応速度

(1) Quantum mechanical study of atom transfer reactions with use of the hyperspherical coordinates: The adiabatic and sudden approximations with respect to rotational degrees of freedom were reformulated in terms of the new coordinates, and the computer codes were developed. Numerical applications were made to the following reaction systems: d + mut, Cl + HBr, Cl + H_2 and 0 + HCl. Effects of potential energy surface topography, reactants masses, and vitrational states can be made clear. Quantum mechanical tunneling effect was shown to be important in some cases.(2) Rotational transitions in reactions: IOS-DW and independent events approximations were proposed and successfully applied to H + H_2 and D + H_2. Mechanisms were shown to be clarified by these approximations. Some improvements are found to be necessary in computer code to save cpu.(3) Development of decoupling surface in multi-dimensional system: Concept of decoupling surface in phase space was introduced and used to analyze reaction. The decoupling. condition was shown to be useful for predicting classical chaos.

(1)利用超球面坐标进行原子转移反应的量子力学研究：根据新的坐标重新表述了关于旋转自由度的绝热近似和突然近似，并开发了计算机代码。对以下反应体系进行了数值应用：d + mut、Cl + HBr、Cl + H_2 和 0 + HCl。势能表面形貌、反应物质量和玻璃态的影响可以清楚地看出。量子力学隧道效应在某些情况下被证明是重要的。(2)反应中的旋转跃迁：提出了IOS-DW和独立事件近似，并成功应用于H+H_2和D+H_2。这些近似表明机制已得到澄清。发现需要对计算机代码进行一些改进以节省CPU。(3)多维系统解耦面的开发：引入相空间解耦面的概念并用于分析反应。脱钩。事实证明，该条件对于预测经典混沌很有用。

项目成果

Akihiko Ohsaki,;Hiroki Nakamura.: Physics Report. (1989)

Akihiko Ohsaki，；Hiroki Nakamura。：物理报告。

Akihiko Ohsaki,Hiroki Nakamura,and Seung C,Park: "On the Evaluation of Cross Section and Rate Constant of Atom-Diatom Reactions in the Sudden and Adiabatic Approximations" Computer Physics Communications. 52. 291-302 (1989)

Akihiko Ohsaki、Hiroki Nakamura 和 Seung C,Park：“关于突变和绝热近似中原子-硅原子反应的横截面和速率常数的评估”计算机物理通讯。

Masato Nakamura,:Hiroki Nakamura.: (1989)

中村正人，：中村宏树。：（1989）

Akihiko Ohsaki and Hiroki Nakamura: "Hyperspherical Coordinate Approach to Atom-diatom Chemical Reactions in the Sudden and Adiabatic Approximations" Physics Reports. 187. (1990)

Akihiko Ohsaki 和 Hiroki Nakamura：“突然绝热近似中原子-硅藻化学反应的超球面坐标方法”物理报告。

Akihiko Ohsaki and Hiroki Nakamura: "Hyperspherical Coordinate Approach to Atom-diatom Chemical Reactions in the Sudden and Adiabatic Approximations" Physics Reports.

Akihiko Ohsaki 和 Hiroki Nakamura：“突然绝热近似中原子-硅藻化学反应的超球面坐标方法”物理报告。