Structural and spectroscopic study of the linear proton-bound complex of PN with HNP+

C. E. Cotton , J. S. Francisco , Alexander Mitrushchenkov (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

This work reports the results of high level ab initio calculations of the PN-HNP+ complex and the corresponding hydrogen migration transition state. The geometries, rotational constants, harmonic vibrational frequencies, and energetics of each species involved in the complex are reported. A reduced dimensional 2D and 4D potential energy surface is constructed and used to obtain 2D and 4D vibrational states. The results of this study show excellent correlation to available experimental data for PN. The presented results can facilitate both laboratory and interstellar observations of this novel and strongly interacting linear proton-bound complex.

Domaines: Chimie théorique et/ou physique

C. E. Cotton, J. S. Francisco, Alexander Mitrushchenkov. Structural and spectroscopic study of the linear proton-bound complex of PN with HNP+. Journal of Chemical Physics, 2013, 138 (7), pp.074314. ⟨10.1063/1.4790604⟩. ⟨hal-00801761⟩