Beyond Born–Oppenheimer based diabatic surfaces of 1,3,5-C<sub>6</sub>H<sub>3</sub>F<sub>3</sub><sup>+</sup> to generate the photoelectron spectra using time-dependent discrete variable representation approach
Soumya Mukherjee, Satyam Ravi, Joy Dutta, Subhankar Sardar, Satrajit Adhikari
Abstract
E'', and states using BBO treatment and TDDVR dynamics show peak by peak correspondence with the experimental results as well as better than the findings of the multi-configuration time-dependent Hartree (MCTDH) method.
Topics & Concepts
DiabaticAdiabatic processVibronic couplingChemistryBorn–Oppenheimer approximationSpectral linePotential energyAb initio quantum chemistry methodsAb initioQuantum mechanicsAdiabatic theoremPhysicsAtomic physicsExcited stateMoleculeAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesInorganic Fluorides and Related Compounds