Resonance parameter calculations for molecular orbitals of H2O exposed to strong DC electric fields

29th International Conference on Photonic, Electronic, and Atomic Collisions

Laso, Susana Arias^1 ; Horbatsch, Marko^1

Department of Physics and Astronomy, York University, Toronto

M3J 1P3, Canada^1

关键词: Computational grids;    Dc electric field;    Dinger equation;    Field orientation;    Field strengths;    Potential Model;    Resonance parameters;    Water molecule;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112014/pdf
DOI  :  10.1088/1742-6596/635/11/112014

来源: IOP

【 摘 要 】

Molecular orbitals for the water molecule obtained from a potential model are represented on a three- dimensional Cartesian mesh. The Schrödinger equation describing the molecule exposed to a strong DC electric field is solved to obtain the resonance parameters (position and line width, i.e., lifetime) as a function of field orientation and for field strengths for which the outer classical turning point is within the computational grid.