Source Data of: "Tracing long-lived atomic coherences generated via molecular conical intersections"
收藏资源简介:
The subsequent data set comprises all the requisite source files to replicate the nuclear quantum dynamics presented in "Tracing long-lived atomic coherences generated via molecular conical intersections" The following elements are included: A 2D model Hamiltonian for the two photochemically active electronic excited states of methyl iodine. The two nuclear degrees of freedom spanning the system Hamiltonian are the reactive C-I stretching and the coupling H-C-I bending modes. QDng input files to run the nuclear wave packet simulation of the system's photodissociation. Iodine 4d core-level excited states potential energy surfaces. Within the archive, a README file is given to provide more detailed information about the contents of the folder.



