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

Abstract

ABSTRACT:The highly accurate valence internally contracted multireference configuration interaction (MRCI) approach has been employed to investigate the potential energy curves (PECs) for the X 2 P, b

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).…”