@article{424bcada83cf402ba16344a333a124b8,
title = " Accurate characterization of the lowest triplet potential energy surface of SO 2 with a coupled cluster method ",
abstract = " The near-equilibrium potential energy surface (PES) of the {\~a} 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 .",
author = "Praveen Kumar and Jacek K{\l}os and Bill Poirier and Alexander, {Millard H.} and Hua Guo",
note = "Funding Information: This work was supported by a research grant (No. NNX13AJ49G-EXO) from NASA Astrobiology. B.P. also acknowledges support from the National Science Foundation (No. CHE-1665370). All authors are grateful for the computational resources and support provided by the Texas Tech University High Performance Computing Center and the Texas Advanced Computing Center. Calculations presented in this paper were performed using the ScalIT suite of parallel codes. Publisher Copyright: {\textcopyright} 2019 Author(s).",
year = "2019",
month = apr,
day = "14",
doi = "10.1063/1.5088959",
language = "English",
volume = "150",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "14",
}