Selective photo-dissociative ionization of methane molecule with TDDFT study

• The calculation of control dynamics for finding the optimized laser filed is presented with TDDFT and QOCT.
• A proper laser pulse is designed to control the desired products in the dissociation of methane molecule.
• The evolution of efficient occupation numbers for different dissociation channels is predicted.
• Conversion yields of up to 78%, 80%, 90%, and 82% for 2CH2+, 1CH+, 2C+ and 1C++ are achieved.

Three dimensional calculation of control dynamics for finding the optimized laser filed is formulated using an iterative method and time-dependent density functional approach. An appropriate laser pulse is designed to control the desired products in the dissociation of methane molecule. The tailored laser pulse profile, eigenstate distributions and evolution of the efficient occupation numbers are predicted and exact energy levels of this five-atomic molecule is obtained. Dissociation rates of up to 78%, 80%, 90%, and 82% for CH2+, CH+, C+ and C++ are achieved. Based on the present approach one can reduce the controlling costs.

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