Artamonov Maxim, Ho Tak-San, Rabitz Herschel
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
J Chem Phys. 2006 Feb 14;124(6):64306. doi: 10.1063/1.2165201.
The quantum optimal control of isomerization in the presence of a competing dissociation channel is simulated on a two-dimensional model. The control of isomerization of a hydrogen atom is achieved through vibrational transitions on the ground-state surface as well as with the aid of an excited-state surface. The effects of different competing dissociation channel configurations on the isomerization control are explored. Suppression of the competing dissociation dynamics during the isomerization control on the ground-state surface becomes easier with an increase in the spatial separation between the isomerization and dissociation regions and with a decrease in the dissociation channel width. Isomerization control first involving transfer of amplitude to an excited-state surface is less influenced by the dissociation channel configuration on the ground-state surface, even in cases where the excited-state surface allows for a moderate spreading of the excited wave packet.
在二维模型上模拟了存在竞争解离通道时异构化的量子最优控制。通过基态表面上的振动跃迁以及借助激发态表面实现了氢原子异构化的控制。探索了不同竞争解离通道构型对异构化控制的影响。随着异构化区域和解离区域之间空间间距的增加以及解离通道宽度的减小，在基态表面上进行异构化控制期间抑制竞争解离动力学变得更容易。首先涉及将振幅转移到激发态表面的异构化控制受基态表面上解离通道构型的影响较小，即使在激发态表面允许激发波包适度扩展的情况下也是如此。
