Articles

The time-dependent discrete variable representation (TDDVR) method to the quantum dynamics on ethylene (C2H4+)

Dr. Subhankar Sardar

Department of Chemistry, Bhatter College, Dantan, Paschim Medinipur, West Bengal, India

 Volume VII, Number 1, 2017 I Full Text PDF

Article DOI: 10.25274/bcjms.v7n1.psc-v7-01-01

Abstract

The molecular dynamics of ethylene radical cation (C2H4+) is investigated after excitation from the ground state (X2B2u) to the first excited electronic state (A2B2g) by using the time-dependent discrete variable representation (TDDVR) method. The investigation is being carried out with a realistic 3-mode model Hamiltonian of C2H4+ molecule. We perform dynamics on the model Hamiltonian consisting most important three vibrational modes to calculate the spectral profile of C2H4+ by using TDDVR approach. The TDDVR calculated ultraviolet photoelectron (PE) spectra shows reasonably good agreement with a previous theoretical and the experimental results. It is now established that the TDDVR approach for those molecular systems where quantum mechanical description is needed in a restricted region, is a good compromise between accuracy and speed.

Keywords: Quantum Dynamics, Time Dependent Discrete Variable Representation method, Ethylene