Published Research - Department of Chemistry

 

Date of this Version

2018

Citation

THE JOURNAL OF CHEMICAL PHYSICS 148, 164305 (2018)

Comments

https://doi.org/10.1063/1.5029275

Abstract

High level theoretical calculations using coupled-cluster theory were performed to provide an accurate description of the electronic structure, spectroscopic properties, and stability of the triatomic negative ion comprising S, N, and P. The adiabatic electron affinities (AEAs) and vertical detachment energies

(VDEs) of PNS, SPN, PSN, and cyc-PSN were calculated. The predicted AEA and VDE of the linear SPN isomer are large: 2.24 and 3.04 eV, respectively. The potential energy surfaces (PESs) of the lowest-lying electronic states of the SPN isomer along the PN and SP bond lengths and bond angle were mapped. A set of spectroscopic parameters for SPN, PNS, and PSN in their electronic ground states is obtained from the 3D PESs to help detect these species in the gas phase. The electronic excited state SPN (12A”) is predicted to be stable with a long lifetime calculated to be 189.7 µs. The formation of SPN in its electronic ground state through the bimolecular collision between S + PN and N + PS is also discussed.

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