Taming semi-empirical methods for PAHs and vibrational spectra
Brent R. Westbrook, Ryan C. Fortenberry
Topics & Concepts
AnharmonicityNaphthaleneComputationWork (physics)BenzeneMoleculeSpectral lineComputational physicsPhysicsComputational chemistryMaterials scienceComputer scienceChemistryThermodynamicsAlgorithmQuantum mechanicsOrganic chemistryAstrophysics and Star Formation StudiesMolecular Spectroscopy and StructureSpectroscopy and Laser Applications