Programme

P.88 -- Posters, VCTP-51

Date: Thursday, 6 August 2026

Time: 09:30 - 10:30

Tracking the HCN isomerization process by HHG spectra simulations

Hai Thi Huynh1, Tran Quoc Minh2, Doan-An Trieu3,4, Ngoc Loan Phan2

1Department of Engineering Physics, HCM City University of Technology and Engineering, 2Computational Physics Key Laboratory K002, Department of Physics, HCM City University of Education 3Institute of Fundamental and Applied Sciences, Duy Tan University 4Faculty of Natural Sciences, Duy Tan University

High-order harmonic generation (HHG) is a highly nonlinear optical process that transforms intense laser light into shorter wavelengths. Serving as an ultrafast atomic camera, HHG enables us to image molecular orbitals as well as investigate vibrational-rotational dynamics and chemical reactions. Furthermore, HHG spectroscopy is a versatile tool applicable to diverse states of matter, including atoms, molecules, solids, and liquids. This work investigates HHG spectra along the intrinsic reaction coordinate of hydrogen cyanide (HCN) isomerization via a three-step model implemented in the Strong Laser Interaction Model Package (SLIMP). Geometry optimization, energy, and harmonic frequency calculations were conducted at the MP2/6-311+G(d,p) level of theory using the Gaussian 16 package. These simulations aim to trace the HCN isomerization pathway and extract key orbital information from the generated spectra.

Presenter: Hai Thi Huynh