A theoretical study on the electronically excited-state spectroscopic properties of phosphorus nitride

Hui Liu, Huihua Zhang, Deheng Shi & Zunlue Zhu
The potential energy curves of 103 Ω states generated from the 39 Λ–S states of PN have been calculated using the internally contracted multireference configuration interaction method with the Davidson modification. Core-valence correlation and scalar relativistic corrections, as well as the basis-set extrapolation to the complete basis set limit are considered. The spin–orbit coupling is computed using the state interaction approach with the Breit-Pauli Hamiltonian. The spectroscopic parameters and molecular constants of bound and quasibound...
1 citation reported since publication in 2022.
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