Indian Institute of Science Education and Research Kolkata, Mohanpur 741252, India.
J Chem Phys. 2012 Sep 7;137(9):094708. doi: 10.1063/1.4749246.
Three-dimensional time-dependent quantum mechanical method has been used to study the influence of orientation, rotation, and vibration on the dissociation of water molecule on Cu(111) surface, using London-Eyring-Polanyi-Sato potential energy surface. Our calculations show that dependency of dissociation probability on the initial orientation of the molecule changes with the vibrational state of the molecule. It has also been found that for v(0) = 0 and 1, where v(0) stands for the vibrational state of the pseudo diatomic HO-H, the rotational excitation of the molecule increases the reactivity, whereas for v(0) = 2, the rotational excitation of the molecule decreases the reactivity. Vibrational excitation of the molecule greatly enhances the dissociation probability.
已采用三维含时量子力学方法，利用伦敦-艾林-波拉尼-萨托势能面，研究取向、旋转和振动对水分子在 Cu(111)表面上离解的影响。我们的计算表明，分子初始取向对离解概率的依赖性随分子振动状态而变化。还发现，对于 v(0) = 0 和 1，其中 v(0) 表示拟双原子 HO-H 的振动状态，分子的转动激发增加了反应性，而对于 v(0) = 2，分子的转动激发降低了反应性。分子的振动激发大大提高了离解概率。
