State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H<sub>2</sub>S + Cl System
Jacopo Lupi, Cristina Puzzarini, Carlo Cavallotti, Vincenzo Barone
Abstract
S + Cl system allowed us to present a robust approach for disclosing the thermochemistry and kinetics of reactions of atmospheric and astrophysical interest.
Topics & Concepts
Transition state theoryThermochemistryReaction coordinateTransition stateExtrapolationStatistical physicsReaction rate constantChemistryCoupled clusterPotential energy surfaceScalar (mathematics)QuantumQuantum mechanicsComputational chemistryThermodynamicsPhysicsPhysical chemistryMoleculeMathematicsKineticsMathematical analysisGeometryBiochemistryCatalysisAtmospheric Ozone and ClimateAtmospheric chemistry and aerosolsAdvanced Chemical Physics Studies