AI Article Synopsis
- A new potential energy surface (PES) for the excited ã B state of the sulfur monoxide (SO) molecule was created using advanced computational methods to ensure accurate energy calculations.
- This PES was used to find the lowest ro-vibrational energy levels of different sulfur isotopes, showing improved accuracy compared to previous models.
- The newly developed PES closely aligns with experimental results for the three lowest vibrational transitions, differing by only 1-3 cm, indicating its effectiveness.
Article Abstract
The near-equilibrium potential energy surface (PES) of the ã B state of SO 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.
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| http://dx.doi.org/10.1063/1.5088959 | DOI Listing |
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