Benchmarking Gaussian basis sets for LASER-driven molecular properties and Electrostatics Based Search of minimum energy metal clusters

Abstract

Abstract The interaction of electromagnetic radiation with matter leads to the phenomena of Multiphoton ionization (MPI), Tunnel Ionization (TI) and Above Threshold Ionization (ATI) etc. How do these phenomena take place, what are the factors involved and how one can control it, is described in this introduction. The development of the LASER in femtosecond and attosecond regimes allows us to investigate these field-induced phenomena. Therefore, this Chapter includes description of methods which solves the Time-dependent Schrödinger Equation with a numerical procedure: (t,t 0 )-method. The (t,t 0 ) implemented real-time Hartree-Fock (RTHF) method, is further explained, how RTHF method is used for depicting time-dependent properties of multi-electron systems in high intensity LASER fields. Thereafter, the topographical application of Molecular Electrostatic Potential (MESP) is introduced in connection with work explained in the Chapter 4 of this thesis which elaborates the procedure of generating low energy isomers and capturing new putative minimum energy isomers for the case of metal clusters. Others methods available to generate and locate minimum-energy metal clusters are also discussed.