Accurate characterization of the lowest triplet potential energy surface of SO 2 with a coupled cluster method

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

Research output: Contribution to journalArticlepeer-review

Abstract

The near-equilibrium potential energy surface (PES) of the ã 3B1 state of SO 2 is developed from explicitly correlated spin-unrestricted coupled cluster calculations with single, double, and perturbative triple excitations with an augmented triple-zeta correlation-consistent basis set. The lowest-lying ro-vibrational energy levels of several sulfur isotopologues have been determined using this PES. It is shown that the new ab initio PES provides a much better description of the low-lying vibrational states than a previous PES determined at the multi-reference configuration interaction level. In particular, the theory-experiment agreement for the three lowest-lying vibrational transitions is within 1-3 cm −1 .

Original languageEnglish
Article number144303
JournalJournal of Chemical Physics
Volume150
Issue number14
DOIs
StatePublished - Apr 14 2019

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