Program

P.52 -- Poster, NCTP-41

Date: Wednesday, 3 August 2016

Time: 08h30 - 10h00

Single-active-electron model potential for a polar molecule CO

Tran Lan Phuong (1), Hoang Van Hung (1), Le Van Hoang (1)

(1) Ho Chi Minh City University of Pedagogy, 280, An Duong Vuong Street, District 5, Ho Chi Minh City

In recent experiments, the permanent dipole and the core dynamics have been identified to play an important role in the strong-field high-order harmonic generation (HHG) of polar molecules such as CO. For the purpose explaining the effects theoretically, we develop an ab initio methods for calculating HHG for polar molecules by numerically solving the time-dependent Schrodinger equation within the single-active-electron (SAE) approximation. In this brief report, we show how to construct a three-dimensional SAE model potential for a polar molecule CO. In first step, the molecular wave function calculated by the DFT method implemented in GAUSSIAN program is used for construction of SAE model potential in the zero-th approximation order. Because the GAUSSIAN wave functions are not good in the asymptotic region, the obtained model potential in this region is needed to be corrected by fitting it with the Coulomb potential. Our SAE model potential of CO well agrees to other theoretical calculations, but for our requirement of accuracy, we are going to apply one more iteration in order to get the more accurate SAE model potential. The next step is to calculate the HHG of a polar molecule CO with and without consideration of the molecular core dynamics, and then to study the effects of the core dynamics and the permanent dipole on the HHG spectra.

Presenter: Trần Lan Phương