Institute of Pure and Applied Chemistry, Theoretical Chemistry, Carl von Ossietzky Universität Oldenburg, Carl-von-Ossietzky Straße 9-11, 26129 Oldenburg, Germany.
J Phys Chem A. 2012 Nov 26;116(46):11211-8. doi: 10.1021/jp305133z. Epub 2012 Jul 23.
We report on new results concerning the interaction of CO with C(60) in the electronic ground state and an electronically excited state. We found that the energetically most favorable geometries are vertical or horizontal in the ground state but in the excited state the molecule is tilted by about 40°. The two-dimensional potential energy surfaces of these states were used to simulate the photodesorption process induced by a short laser-pulse. An interesting desorption mechanism was found, leading to a bimodal velocity distribution for each rotational quantum state if the molecule starts from the rovibronic ground state.
我们报告了关于 CO 与 C(60) 在电子基态和电子激发态相互作用的新结果。我们发现，在基态下，能量上最有利的几何形状是垂直或水平的，但在激发态下，分子倾斜约 40°。这些状态的二维势能面被用于模拟由短激光脉冲引起的光解吸过程。如果分子从 rovibronic 基态开始，我们发现了一种有趣的解吸机制，导致每个转动量子态的速度分布呈双峰。
