A theoretical study on the electronically excited-state spectroscopic properties of phosphorus nitride. (2nd November 2022)

• Record Type: Journal Article
• Authors: Liu, Hui; Zhang, Huihua; Shi, Deheng; Zhu, Zunlue
• Is Part Of: Molecular physics. Volume 120:Number 21(2022)
• Publication Date: 2022-11-02
• Subjects: Potential energy curve -- spectroscopic parameter -- coupling -- perturbation -- predissociation; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2022.2124202
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: 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 1 Π, b 3 Π, D 1 Δ, E 1 Σ +, and 2 1 Π states and so on have been revealed. GRAPHICAL ABSTRACT: UF0001