Ab Initio Study Of The Excimer Of ArOH

ArOH molecule is a kind of excimer which is a good media material used in the laser. Since Goodman firstly found the interaction of OH radical with rare gases in the 1977, many researchers have shown great interest in the investigations of ArOH molecule. At present, researches of ArOH molecule mainly focus on structures and characters of spectra between the ground and first excited states. Few of them are carried on about the electric dipole radiations between ground and various excited states. Accordingly this paper mainly studies this aspect of ArOH molecule based on investigations of ground and excited states.In this thesis the optimized geometries, bonding mechanism, the stability and others are discussed for the ground and excited states by ab initio method of molecular orbital theory. More importantly, in order to confirm their characters of spectra, electric dipole transitions originating from ground state and terminating on excited states are mainly investigated. In detail, equilibrium distances, dissociation energies, vibrational frequencies, Mulliken charge, potential curves and so on will be specificly given at higher theiretical level with larger basis sets for the ground state. Meanwhile Single-excitation Configuration Interaction (CI-Singles) method and the Complete Active Space Multiconfiguration SCF (CASSCF) method are applied to research the excitde states. We confirm that there are three stable excited states for ArOH molecule. Vertical excitation energies, transition electric dipole moments, Einstein coefficients, oscillator strengths, natural lifetimes between ground and those excited states will be given in the paper. In addition, two theoretical methods are compared which can be applied to calculate the excited states. CASSCF method is more accurate and better for calculation of excited states compared with CI-Singles method.In this paper comprehensive and systematic investigations are given on ArOH molecule including structures and stability of the ground state and low-lying excited states, and transition between them. It gives the important data of spectroscopic analysis in theory and can support the experimental investigations simultaneously. This paper provides a good example and gives a guide for the...