THEORETICAL COMPLEX ENERGIES OF STARK RESONANCES IN LITHIUM BY OPERATOR PERTURBATION THEORY APPROACH

The theoretical complex energies of the Stark resonances in the lithium atom (non-hydrogenic atomic system) in a DC electric are calculated within the operator form of the modified perturbation theory for the non-H atomic systems. The method includes the physically reasonable distorted-waves approximation in the frame of the formally exact quantum-mechanical procedure. The calculated Stark resonances energies and widths in the lithium atom are calculated and compared with results of calculations on the basis of the method of complex eigenvalue Schrödinger equation by Themelis-Nicolaides, the complex absorbing potential method by Sahoo-Ho and the B-spline-based coordinate rotation method approach by Hui-Yan Meng et al.

Destructive Reduction of TEX by Lithium-DFT Treatment

Interaction of lithium atom with TEX molecule which is a high density energetic material is considered within the restrictions of density functional theory at the level of UB3LYP/6-31++G(d,p). The results indicate that the lithium atom transfers an electron to TEX causing the rupture of one of C-N bonds of the structure. Some geometrical and quantum chemical data have been collected and discussed. A plausible mechanism has been suggested for the destructive reduction of TEX molecule.