Skip to Main content Skip to Navigation
Journal articles

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

Abstract : 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.
Document type :
Journal articles
Complete list of metadatas

https://hal-upec-upem.archives-ouvertes.fr/hal-00801761
Contributor : Alexander Mitrushchenkov <>
Submitted on : Monday, March 18, 2013 - 12:27:02 PM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

Identifiers

Collections

Citation

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

Share

Metrics

Record views

544