10.6084/M9.FIGSHARE.21176323.V1
Hui Liu
Hui
Liu
Huihua Zhang
Huihua
Zhang
Deheng Shi
Deheng
Shi
Zunlue Zhu
Zunlue
Zhu
A theoretical study on the electronically excited-state spectroscopic properties of phosphorus nitride
<p>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 Λ–S and Ω states are evaluated. Our calculated spectroscopic results agree quite well with the available experimental data. The interactions among different electronic states in curve crossing regions have been discussed with the help of computed spin–orbit coupling matrix elements. The perturbations and predissociation phenomena of the A<sup>1</sup><math><mi>Π</mi></math>, b<sup>3</sup><math><mi>Π</mi></math>, D<sup>1</sup>Δ, E<sup>1</sup>Σ<sup>+</sup>, and 2<sup>1</sup><math><mi>Π</mi></math> states and so on have been revealed.</p>
Biophysics
Biochemistry
Physical Sciences not elsewhere classified
Medicine
Cell Biology
Physiology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Mathematical Sciences not elsewhere classified
Taylor & Francis
2022
2022-09-21
2024-02-13
Journal contribution
717092 Bytes
10.6084/m9.figshare.21176323
10.1080/00268976.2022.2124202
CC BY 4.0