Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p

Synthesis and properties of a series of sulfonate ester photoacid generators

“…DFT is a quantum mechanical method to study the electronic structure in many-electron systems, and is widely used in materials and molecular calculations. [44][45][46][47] However, DFT is unable to deal with time-dependent external field responses, such as electronically excited states, [48][49][50] molecular transition states, 51,52 and UV absorption spectra, [53][54][55] so time-dependent density functional theory (TD-DFT) is used to calculate the various properties of molecules under photoexcitation. To support the aforementioned mechanism of sulfonic acid light changes, we utilize TD-DFT at the PBE/def2-SVP level for theoretical validation.…”