SIMULATING MOLECULAR NONADIABATIC ALIGNMENT

Tóm tắt

Recently, molecular alignment techniques have become an appealing topic in molecular and optical physics, strong-field physics, femtosecond chemistry, and attosecond physics. Despite the availability of several alignment techniques, molecular nonadiabatic alignment is widely used in both theoretical and experimental studies due to assembling molecules in space for a sufficiently short period of time under field-free conditions, avoiding the laser’s effect on the interested physical or chemical phenomena. As a result, developing a program that simulates molecular nonadiabatic alignment is necessary to ensure that numerical results match experimental observations. Existing tools, such as those by Oppermann et al. (2012) and Sonoda et al. (2018), are either limited to specific molecules or require significant modifications for alignment simulations. For that reason, we provide a program that simulates linear-molecular nonadiabatic alignment. In this paper, we present the numerical simulation of the time evolution of a molecular rotational wave packet by solving the time-dependent Schrödinger equation and evaluate our results with reliable published studies. Additionally, a challenge in such simulations is determining the optimal value of the expansion used for numerical simulation. We provide a systematic method for selecting the optimal parameter ????????????????????????????????, ensuring both computational efficiency and solution convergence. The program is evaluated for ????????2, ????????????????2 and OCS with a variety of laser pulses and rotational temperature. Program available at: https://github.com/DuongDHoangTrong/HCMUE_Alignment.