Adiabatic and non-adiabatic cluster collisions

Abstract

Summary. -Adiabatic collisions (fusion, deep inelastic scattering) between two fullerenes are investigated on the basis of Quantum Molecular Dynamics. As a first application of the so-called Non-adiabatic Quantum Molecular Dynamics, developed recently, the non-adiabatic mechanism of collision induced dissociation in metallic clusterion-atom collisions is studied.PACS 34.10 -General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.). PACS 34.50 -Scattering of atoms, molecules, and ions. PACS 36.40 -Atomic and molecular clusters. PACS 01.30.Cc -Conference proceedings. -IntroductionThe field of cluster collisions represents an exciting new branch of collision physics. It is particularly a challenging field due to the large but finite numbers of electronic and atomic degrees of freedom invoked. According to these degrees of freedom one can distinguish two basically different types of collisions: i) adiabatic collisions, where electronic transitions do not occur or at least they are unimportant in order to understand the reaction mechanism, and ii) non-adiabatic collisions, where electronic excitation, ionization and charge transfer appear and/or the phenomena related to these transitions are just the quantities of interest.

First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions

“…Shortly later, this approach was applied to complex many-body atom/cluster and ion/fullerene collision processes. [192][193][194][195] A formulation including an external laser field was given most recently. 196 A very similar approach was developed in Ref.…”

Theoretical Exploration of Ultrafast Dynamics in Atomic Clusters: Analysis and Control

“…Time-dependent density functional theory in the time domain accounting for nonadiabatic effects has been developed until now in two directions. The first one could be called Ehrenfest molecular dynamics based on Kohn−Sham density functional theory. − The second one is in the framework of the Car−Parrinello approach, which includes computation of nonadiabatic coupling elements based on the orbital velocities available within this method. , …”

Formation of stable products from cluster–cluster collisions

“…Then, there are two fundamentally different approaches, i.e., adiabatic cluster collisions, in which the reaction channels involve only vibrational and rotational excitations, and nonadiabatic collisions, in which electronic effects are also included [4]. Much interest is paid to the adiabatic collisions, where larger clusters can be studied for a longer simulation time by combining classical molecular dynamics with (semi-) empirical potentials for the description of the interatomic interactions, whereas nonadiabatic simulations like the quantum molecular dynamics (QMD) [5,6], employing different density functionals, have their limitations, including shorter simulation times and smaller systems.…”

“…The product of a Cu N 1 + Cu N 2 collision process for zero impact energy. (N 1 , N 2 ) equals (top, left)(6,6), (top, right) (13, 13), (bottom, left)(14,14), and (bottom, right)(19,19).…”