Abstract
In this work, the Coulomb explosion of the octamer water cluster has been studied employing a theoretical approach. Instead of the usual methodology that makes use of classical molecular dynamics, time-dependent density functional theory has been applied to tackle the problem. This method explicitly accounts for the laser field and thus does not impose any constraint on the interaction between the laser pulse and the cluster. We focus on the effects of energetic changes in the system under high-intensity soft X-ray laser pulses. The motions of the ions and their velocities during this process show significant differences for the three applied laser intensities (10(14), 10(15) and 10(16) W cm(-2)). Very strong soft X-ray free electron laser (FEL) pulses must be short to allow for investigations of ultra-fast wet chemistry, according to the principle of collect and destroy.
Highlights
One of the possible applications of free electron laser (FEL) science is to utilize the FEL radiation for monitoring chemical reactions in real time
As in FEL imaging techniques one of the limiting factors for FEL spectroscopy concerns radiation damage; it is postulated that radiation damage sets a limit for the probe–pulse intensity a sample can be exposed to
The aim of the current study is to provide a computational rationalization of soft X-ray FEL–matter interaction on systems which are relevant for chemistry under real conditions
Summary
One of the possible applications of free electron laser (FEL) science is to utilize the FEL radiation for monitoring chemical reactions in real time. Soft X-ray free electron laser radiation has appropriate physical properties for the investigation of such processes in the bulk liquid phase. A further field of investigations addresses the soft X-ray spectroscopy of bulk water. The energy transfer from the X-ray field to the molecules or clusters in the sample becomes so dominant that on a very short time-scale due to single- and multi-photon excitations the sample transforms into a collection of highly charged ions embedded in a quasifree electron gas. The formation and the dynamics of this state is called a Coulomb explosion. Such a process influences any measurement performed on the sample in a number of ways
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