Theoretical study of the light-induced conical intersection in the photodissociation of molecule OH

【摘要】 Light-induced conical intersections(LICIs) present a distinctive mechanism for nonadiabatic coupling, thereby facilitating ultrafast chemical reactions, including the indirect photodissociation of diatomic molecules. In contrast to static conical intersections, LICIs are dynamically tunable, providing a pathway for precise control of molecular dissociation. In this study, we employ the time-dependent quantum wave packet method to investigate the dissociation dynamics of the OH molecule, focusing on its ground state X~2Π and repulsive state 1~2Σ~-. By varying laser field parameters(intensity, full width at half maximum(FWHM), and wavelength), we elucidate how nonadiabatic coupling governs selective dissociation channel control. Our findings reveal that the choice of initial vibrational states and the tailoring of laser conditions significantly influence dissociation pathways, providing theoretical insights into manipulating molecular dynamics via LICIs. These results provide a foundation for future experimental studies and the development of advanced molecular control techniques.更多还原

【Abstract】 Light-induced conical intersections(LICIs) present a distinctive mechanism for nonadiabatic coupling, thereby facilitating ultrafast chemical reactions, including the indirect photodissociation of diatomic molecules. In contrast to static conical intersections, LICIs are dynamically tunable, providing a pathway for precise control of molecular dissociation. In this study, we employ the time-dependent quantum wave packet method to investigate the dissociation dynamics of the OH molecule, focusing on its ground state X~2Π and repulsive state 1~2Σ~-. By varying laser field parameters(intensity, full width at half maximum(FWHM), and wavelength), we elucidate how nonadiabatic coupling governs selective dissociation channel control. Our findings reveal that the choice of initial vibrational states and the tailoring of laser conditions significantly influence dissociation pathways, providing theoretical insights into manipulating molecular dynamics via LICIs. These results provide a foundation for future experimental studies and the development of advanced molecular control techniques.更多还原