Laser-Driven Molecular Dissociation: Time-Dependent Density Functional Theory and Molecular Dynamics Simulations

概要

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Laser-driven molecular dissociation dynamics is investigated by conducting a simulation based on time-dependent density functional theory combined with molecular dynamics (TDDFT-MD). The conditions of the applied laser field (strength and frequency) required to dissociate a H2 molecule are clarified. The photoabsorption spectra obtained have major peaks at the dissociation frequencies at which bonding (B) to antibonding (AB) electronic transitions occur. When a CH4 molecule is irradiated by a laser field, only the CH bond parallel to the electric field is broken. We also found that laser-assisted hydrogen desorption crucially depends on the direction of the field relative to the CH4 molecule as an adsorbate on the surface. The molecular processes of dissociation and desorption are clarified with the aid of the excited-state potential energy curves determined by TDDFT.
Physical Society of Japanの論文
2009-09-15