Theoretical study of ultrafast x-ray photoelectron diffraction from molecules undergoing photodissociation

We present a new theoretical work for the ultrafast x-ray photoelectron diffraction (UXPD) method to track photodissociation of molecules over the long range in femtosecond time scale. Our theory combines the accurate multicenter description of XPD at short to medium distances and the multiple-scattering XPD approach at larger internuclear separations. Then, the theoretical framework is applied to a demonstration of the UXPD profiles from halogen diatomics undergoing photodissociation. The computational results indicate that such a combination of the two theoretical approaches sufficiently works to seamlessly track the conformational evolution during photodissociation. The present study provides information on dissociation kinetics of neutral diatomic molecules available with the UXPD method and is a step towards an approach applied to general photoelimination processes.