Vibrational dynamics of hydrogen molecules under intense THz waves

Abstract

The physical properties and dynamics of molecules can be studied by the interaction between electromagnetic field and molecular system. The continuous development of terahertz technology provides a terahertz source capable of generating a sub-picosecond directional intense electric field. The generated intense-field terahertz wave has the same electric field intensity as the molecular local electric field environment, and on a sub-picosecond time scale of the directional electric field there can happen many ultrafast physical and chemical reactions. At present, the interaction between terahertz waves and molecules is limited mainly to the resonance interaction, that is, the molecules transition at different vibrational levels, caused through dipole interaction. In this work, based on the density functional theory calculation and the finite difference time domain solution method of Schrödinger equation, the intense non-resonance effect of intense terahertz wave electric field on hydrogen molecules is studied. The results show that under the action of intense terahertz wave sub-picosecond directional intense electric field, hydrogen molecule will produce an induced dipole moment. This dipole interacts with the external terahertz field, resulting in the fluctuation of proton probability density distribution and the change of vibration energy level population. Based on the non-resonant interaction between non-polar diatomic molecule hydrogen and intense terahertz wave, a unique way of producing the interaction between electromagnetic waves and molecules is displayed in this work, which is a method of studying the dynamics of non-polar molecules and molecules with weak polarity in intense terahertz field.