Programme

P.88 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Unveiling HCN Isomerization Through HHG Spectrum Simulation

Hai Thi Huynh(1), Le Viet Nam(2), Doan-An Trieu(2,3), Ngoc-Loan Thi Phan(2)

(1) Department of Physics, Ho Chi Minh City University of Technology and Education; (2) Computational Physics Key Laboratory K002, Department of Physics, Ho Chi Minh City University of Education (3) Institute of Fundamental and Applied Sciences, Duy Tan University

High-order harmonic generation (HHG) is a highly nonlinear optical process that allows for the transformation of intense laser light into much shorter wavelengths. The HHG signal itself offers valuable insights into the electronic structure and dynamics of the material being studied. Thus, HHG spectroscopy is a versatile tool, applicable to a wide range of samples including atoms, molecules, solids, and even liquids. This work investigates the HHG of several molecular structures using the SLIMP (Strong Laser Interaction Model Package). The considered molecules involve hydrogen cyanide (HCN), hydrogen isocyanide (HNC), the transition state (TS), and various geometries found along the intrinsic reaction coordinate of HCN isomerization. The HCN, HNC, and TS were optimized at the MP2/6-311+G(d,p) level of theory. The HHG spectrum simulation was performed aiming to gain better insights into the HCN isomerization process. The so-obtained even-to-odd intensity ratio from HHG spectra will also be compared.

Presenter: HUỲNH THỊ HẢI