title: New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃(1)A1 and excited C̃(1)B2(2(1)A(')) states of SO2.
abstract: We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X̃(1)A1 and electronically excited C̃(1)B2(2(1)A(')) 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 X̃ 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, USA.
authors.forename: Jacek
authors.initials: J
authors.lastname: Kłos
authors.affiliation: Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, USA.
authors.forename: Millard H
authors.initials: MH
authors.lastname: Alexander
authors.affiliation: Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA.
authors.forename: Praveen
authors.initials: P
authors.lastname: Kumar
authors.affiliation: Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA.
authors.forename: Bill
authors.initials: B
authors.lastname: Poirier
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Bin
authors.initials: B
authors.lastname: Jiang
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Hua
authors.initials: H
authors.lastname: Guo