- 作者: 柏殿宏
- 作者服務機構: 私立輔仁大學化學系
- 中文摘要: 古典軌跡計算法提供了一項很重要的方法來模擬反應與非反應單原子(離子)-雙原子的碰撞,如果可及的原子組態之位能已知(位能面),而且也知道起始的位置及原子的速度,則可將古典力學方程式用數值法積分而得到在不同時間內原子間的速度與位置。這篇回顧論文著重於在國科會贊助下,本研究室所得到的研究結果。第一步先回顧,有關球面對稱系統的觀念與應用,然後再考慮旋轉,非彈性非反應的散射,特別強調以古典微擾散射理論來研究離子-雙原子的碰撞。之後再討論一些反應散射來說明最近的研究 ~ F+H 的反應。 報告最後說明一些有關古典力學與量子力學間的異同,以及古典軌跡計算法在未來的角色。
- 英文摘要: Classical trajectory calculations provide an important technique to model both reactive and non-reactive atom (ion)-diatom collisions. If the potential energy for all accessible atomic configurations isknown (potential energy surface) and if the initial positions and velocities of the particles are defined, thenthe classical equations of motion can be numerically integrated to give the positions and velocities at allfuture times. This review will focus on work carried out in our laboratory under the sponsorship of theNational Science Council. We first review some basic concepts and their application in the study of spheri-cally symmetric systems. Rotationally inelastic, nonreactive scattering is then considered with specialemphasis on the use of classical perturbation scattering theory to study ion-diatomic collisions. We thenconsider reactive scattering and discuss our recent work on the F+H reaction. The paper closes with a fewremarks on the relationship between classical and quantum mechanical methods.
- 中文關鍵字: Mulecular collision dynamics; classical trajectories
- 英文關鍵字: --