Internal conversion rate constant calculations considering Duschinsky, anharmonic and Herzberg–Teller effects
Rashid R. Valiev, Б. С. Мерзликин, Rinat T. Nasibullin, A. Kurtzevitch, Victor N. Cherepanov, Ruslan R. Ramazanov, Dage Sundholm, Theo Kurtén
Abstract
A novel method for calculating rate constants for internal conversion ( k IC ) that simultaneously accounts for Duschinsky, anharmonic and Herzberg–Teller effects has been developed and implemented.
Topics & Concepts
AnharmonicityExcited stateMolecular vibrationHarmonicNormal modeChemistryRotation (mathematics)Molecular physicsPhysicsComputational chemistryMoleculeAtomic physicsVibrationQuantum mechanicsGeometryMathematicsPhotochemistry and Electron Transfer StudiesAdvanced Chemical Physics StudiesPorphyrin and Phthalocyanine Chemistry