J. Sienkiewicz

Benchmark MRCI Study of Halogen Oxides: Potential Energy Surfaces and Spectroscopic Constants for X2, XO, and X2O (X = F, Cl, Br)

High-level quantum chemical methods (MRCI+Q and MRCI+P) combined with large correlation-consistent basis sets (aug-cc-pVnZ, where n = Q, 5, 6), were used to investigate the ground-state potential energy curves (PECs) and surfaces (PESs) of the X2, XO, and X2O systems (with X = F, Cl, Br). For the triatomic systems, the...