Ab initio investigation of the ground state properties of PO, PO+, and PO−

Abstract

We have computed accurate potential energy curves of the ground states of the PO(X 2 ⌸), PO ϩ (X 1 ⌺ ϩ ) and PO Ϫ (X 3 ⌺ Ϫ ) species by multireference configuration interaction and coupled-cluster methods and have obtained accurate spectroscopic constants for each species. We have also determined the effect of core on the properties above and have obtained the PO complete basis set limit by the multireference method for the equilibrium energy, bond distance, dissociation energy, harmonic frequency, and dipole moment.

Multireference configuration interaction study on spectroscopic parameters and molecular constants of PO and PO+

“…Recently, Metropoulos et al55 performed the MRCI calculations on the ground states of PO and PO + using the correlation consistent basis set, aug‐cc‐pV6Z. To our knowledge, these spectroscopic results are the most complete and accurate to this day.…”

“…In theory, a number of ab initio calculations were performed on the low‐lying electronic states of PO and PO + 39–56. However, the extracted spectroscopic properties from the theoretical work mainly focus on the spectroscopic parameters ( D e , R e , ω e , ω e χ e , α e , B e ).…”

ExoMol molecular line lists – XXIII. Spectra of PO and PS

“…There have been several studies which aimed to obtain line frequencies and spectroscopic constants of PO from experimental and theoretical analyses of its spectrum (Metropoulos et al 2003;Moussaoui et al 2003;Sun et al 2012;Liu et al 2013;Spielfiedel & Handy 1999;Ghosh & Verma 1978;Bailleux et al 2002;Butler et al 1983;Qian 1995;de Brouckere 1999;Rao et al 1981;Kanata et al 1988). A review of the experimental work on PO prior to 1999 is given by de Brouckere (1999), while Liu et al (2013) provides a more recent summary of ab initio studies.…”

“…Early work on observed transitions is summarised by Huber & Herzberg (1979); Huber and Herzberg list in their compilation for PO 13 electronic states up to about 56 000 cm −1 (six 2 Σ + states, one 2 Σ − state, three 2 Π states, two 2 ∆ state and one 4 Σ − state). Additional excited electronic states, including more quartet and sextet states, have been considered theoretically (Kanata et al 1988;Spielfiedel & Handy 1999;de Brouckere 1999de Brouckere , 2000Moussaoui et al 2003;Metropoulos et al 2003;Sun et al 2012;Liu et al 2013).…”