Rovibronic spectroscopy of PN from first principles

Abstract

We report an ab initio study on the rovibronic spectroscopy of the closed-shell diatomic molecule phosphorous mononitride, PN. The study considers the nine lowest electronic states, X 1Σ+, A 1Π,...

A global CHIPR potential energy surface of PH2(X2B1) via extrapolation to the complete basis set limit and the dynamics of P(2D) + H2(X1Σ+g) → PH(X3Σ−) + H(2S)

“…30 The attributes also agree well with the measured ones shown in Table 4, but the o 1 values from all of the four theoretical studies are about 100 cm À1 larger than that of the measurement. 17 Although the P atom could possibly be better simulated using the ECP10MWB basis set, 67 no attempt has been made due to the unaffordable computational costs.…”

An ab initio diabatic study of rovibronic spectra of CN

“…The ExoMol project 50,51 their lead includes such treatments of spectra for many diatomic systems. For example, Semenov et al 52 calculated the rovibronic absorption spectra of PN, considering spin-orbit couplings (SOCs) and electronic angular momentum couplings (EAMCs). Brady et al 53 simulated the rovibronic spectrum of SO including 13 PECs, 23 SOCs, and 14 EAMCs, emphatically considering the transformation from the adiabatic to the diabatic basis.…”

Phosphine Reactivity and Its Implications for Pyrolysis Experiments and Astrochemistry

“…Despite the molecules’ simplicity, phosphorus compounds’ chemistry continues to be unknown to those interested in the astrochemistry and astrobiology fields. To date, few theoretical studies described the PO and PN reactions in ISM conditions. ,− At the same time, the PH 3 decomposition paths were investigated at higher temperatures to elucidate the epitaxy and vapor deposition mechanism. − In parallel, Semenov et al studied the PN rovibronic spectra theoretically by ab initio methods, which is pivotal to helping the correct identification of this molecule by experimental means. Due to these reasons, the present study aims to investigate the pathways for the formation and decomposition of PH 3 and the reactions that may form PO and PN beyond Earth by quantum chemistry methods.…”