New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X1 A1 and excited C1B2(21A′) states of SO2

Jacek Kłos, Millard H. Alexander, Praveen Kumar, Bill Poirier, Bin Jiang, Hua Guo

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Abstract

We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X1 A1 and electronically excited C1B2(21A′) states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

Original languageEnglish
Article number174301
JournalJournal of Chemical Physics
Volume144
Issue number17
DOIs
StatePublished - May 7 2016

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