Simulation and Analysis of the Transient Absorption Spectrum of 4-(<i>N</i>,<i>N</i>-Dimethylamino)benzonitrile (DMABN) in Acetonitrile
Michał Andrzej Kochman, Bo Durbeej, Adam Kubas
Abstract
state. On the technical side, our study demonstrates that the second-order approximate coupled cluster singles and doubles (CC2) method can be used successfully to calculate the TA spectra of moderately large organic molecules, provided that the system in question does not approach a crossing between the lowest excited state and the singlet ground state within the time frame of the simulation.
Topics & Concepts
BenzonitrileExcited stateChemistryAbsorption spectroscopySinglet stateAbsorption (acoustics)Absorption bandGround stateAtomic physicsMolecular physicsPhysicsQuantum mechanicsOpticsMedicinal chemistryPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies