An <i>ab initio</i> study of the rovibronic spectrum of sulphur monoxide (SO): diabatic <i>vs.</i> adiabatic representation
Ryan P. Brady, S. N. Yurchenko, Gap‐Sue Kim, W. Somogyi, Jonathan Tennyson
Abstract
We present an ab initio study of the rovibronic spectra of sulphur monoxide ( 32 S 16 O) using internally contracted multireference configuration interaction (ic-MRCI) method and aug-cc-pV5Z basis sets where non-adiabatic effects are treated.
Topics & Concepts
DiabaticAb initioAtomic physicsAdiabatic processAb initio quantum chemistry methodsChemistryPhysicsDipolePotential energySigmaQuantum mechanicsMoleculeSpectroscopy and Laser ApplicationsAtmospheric Ozone and ClimateAdvanced Chemical Physics Studies