Programme

P.23 -- Poster, NCTP-39

Date: Wednesday, 30-07-2014

Time: 14h00 - 15h30

Exact numerical wave functions for a molecular model with two charged nuclei and ab initio calculations of ionization of polar molecules

Hoang Do Ngoc Tram (1), Nguyen Phuong Duy Anh (2), Hoang Van Hung (1), and Le Van Hoang (1)

(1) Ho Chi Minh University of Pedagogy, 280 An Duong Vuong, Dist.5, Ho Chi Minh City; (2) Thu Dau Mot University, 6 Tran Van On, Phu Hoa, Thu Dau Mot City, Binh Duong Province

We use the FK operator method to solve the Schrodinger equation for the (Z1, Z2) molecular model which has one electron moving in the Coulomb field of two differently charged nuclei. The obtained wave-functions with very high accuracy are used for calculation of ionization rate of the model. These calculations are useful for analyzing the dependence of ionization rate on alignment of polar molecules which is of great interest recently. Therefore in this work we improve the method to have solutions of the Schrödinger equation with any given precision. This model can be also applied to the positively charged exciton.

Presenter: Hoàng Đỗ Ngọc Trầm