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NO+ + H-2: Potential energy surface and bound state calculations

TitleNO+ + H-2: Potential energy surface and bound state calculations
Publication TypeJournal Article
Year of Publication2021
AuthorsC. Orek, M. Uminski, J. Klos, F. Lique, P. S. Zuchowski, and N. Bulut
JournalChem. Phys. Lett.
KeywordsBound states calculations, Potential energy surface

The first four-dimensional (4D) adiabatic potential energy surface (PES) for the interaction of NO+ cation with the H-2 molecule has been accurately determined using the CCSD(T)-F12a method with cc-pVTZ-F12 basis set augmented with mid-bond functions. A detailed characterization of the PES and lowest bound states of the H-2-NO+ complex have been provided. The H-2-NO+ PES exhibits a single global minimum with a well depth of 824.63 cm(-1) corresponding to off-planar structure with the H-2 molecule in a perpendicular orientation to the NO+ cation. The solution of the nuclear Schrodinger equation for the bound states gives a zero-point energy corrected dissociation energy of D-0 = 498.15 cm(-1) for para-H-2-NO+ complex, and of 541.35 cm(-1) for ortho-H-2-NO+.