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Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
在强烈的激光场中,通过依赖时间的亚亚巴态态方法描述分子动力学:应用于同时二氧化碳的双键解离及其控制
Yukio Sato1, Hirohiko Kono, Shiro Koseki
1Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.
Journal of the American Chemical Society
|June 26, 2003
概括
强烈的激光场会导致二氧化碳 (CO2) 和其离子的结构变化. 该研究揭示了二键在CO2中的拉伸和曲,导致CO2在爆炸前发生变形.
科学领域:
- * 量子动力学和分子物理学.
- * 理论化学和计算建模.
背景情况:
- * 在强烈的激光场下了解分子行为对于控制化学反应至关重要.
- *以前的研究已经探讨了分子碎片化,但缺乏CO2的详细动态.
研究的目的:
- * 在强烈的近红外激光场中理论研究二氧化碳 (CO2) 和其离子 (CO2+,CO22+,CO23+) 的结构变形动力学.
- * 为了阐明前述库伦爆炸的分子拉伸和曲背后的机制.
- * 探索"光学周期平均潜力"对于控制分子动态的实用性.
主要方法:
- * 对二氧化碳及其离子体应用了时间依赖的离子状态方法.
- *使用多配置自相一致场分子轨道方法对电子哈密尔顿式进行诊断.
- *核动力学的"场追踪"亚亚巴特电位的计算.
主要成果:
- *二氧化碳和二氧化碳+的电离发生在重要的结构变形之前.
- * CO22+同时经历对称的双键拉伸和单键拉伸.
- *在CO22+状态下的双键拉伸导致在CO2状态下的曲,解释了爆炸前的CO23+结构.
结论:
- *CO22+的结构变形是库伦爆炸前观察到的伸展和曲的CO23+结构的起源.
- * "光学周期平均潜力"的概念对于设计分子解离动态的控制方案是有效的.
- * 理论方法广泛适用于激光场中的多原子分子.
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