研究目的
To offer new computational tools for describing photochemical reactions and phenomena occurring at the excited state by presenting the capability of a density based index (Π) in locating decay channels from higher to lower excited states.
研究成果
The Π index can be used to locate decay regions on the PES, offering a simple qualitative tool to screen along PES of complex photoactive systems. It can be coupled to any quantum chemical method, from density functional to wavefunction methods.
研究不足
The study is limited to two model systems, CPDNO and DMABN, and the qualitative screening based only on the location of minimal energy gap zones may not be sufficient to correctly locate all the regions on the PESs leading to potential decay.
1：Experimental Design and Method Selection:
The study combines robust and reliable density functional theory (DFT) approaches and simple descriptors based on the electron density to describe the potential energy surfaces (PES) at the excited state.
2：Sample Selection and Data Sources:
Two model systems, CPDNO and DMABN, were considered due to their limited size allowing both the use of wavefunction and density-based methods.
3：List of Experimental Equipment and Materials:
CASSCF/CASPT2 calculations were performed using the MOLCAS
4：0 quantum package. TD-DFT calculations were performed using the Gaussian code. Experimental Procedures and Operational Workflow:
The Π index was computed at each structure with all the methods described.
5：Data Analysis Methods:
The Π index was used to qualitatively spot the regions of non-radiative decay from the first excited state to the ground state.
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