Electronic Decay of Molecular Clusters : Non - Stationary States Computed
نویسندگان
چکیده
Cationic inner valence states of molecular clusters have recently been shown to decay via a novel intermolecular mechanism. To compute the lifetimes and energies of the non-stationary states, we advocate the strategy to use standard quantum chemistry procedures augmented by complex absorbing potentials. A new and eecient complex absorbing potential has been implemented to take the non-compact geometry of a molecular cluster into account. Numerical results obtained for (HF) + 2 are presented.
منابع مشابه
Theoretical Study on the Kinetics of the Reaction of C2H with C2H2
In this theoretical research, the mechanism of the C2H + C2H2 reaction is studied by high-level quantum-chemical methods and kinetics of the reaction is investigated by statistical rate theories. High-level electronic structure calculation methods including M06-2X, CCSD(T), CBS-Q and G4 methods are employed to explore the doublet potential energy surface of the reaction and compute the molecula...
متن کاملInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
متن کاملInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
متن کاملObservation of correlated electronic decay in expanding clusters triggered by near-infrared fields
When an excited atom is embedded into an environment, novel relaxation pathways can emerge that are absent for isolated atoms. A well-known example is interatomic Coulombic decay, where an excited atom relaxes by transferring its excess energy to another atom in the environment, leading to its ionization. Such processes have been observed in clusters ionized by extreme-ultraviolet and X-ray las...
متن کاملDensity functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles
Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...
متن کامل