New ab initio Adiabatic Potential Energy Surfaces and Bound State Calculations for the Singlet Ground X ̃1A1 and excited C ̃1B2 (21A′) states of SO2

Jacek Klos, M. H. Alexander, Praveen Kumar, Lionel Poirier, B. Jiang, Hua Guo

Research output: Contribution to journalArticle

Abstract

We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground ˜X 1A1 and electronically excited ˜C 1B2(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. Published by AIP Publishing. [http://dx.doi.org/10.1063/1.4947526]
Original languageEnglish
JournalJ. Chem. Phys.
DOIs
StatePublished - 2016

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