Abstract
ABSTRACTA rovibronic line list for the ground (X 3Σ−) and first excited (a 1Δ) states of phosphinidene, 31PH, is computed. The line list is designed for studies of exoplanetary and cool stellar atmospheres with temperatures up to 4000 K. A combination of empirical and ab initio data is used to produce the line list: potential energy curves (PECs) are fitted using experimental transition frequencies; these transitions are reproduced with a root mean square error of 0.01 cm−1. The nuclear Schrödinger equation is solved using these PECs plus Born–Oppenheimer and spin splitting correction terms. Line intensities and Einstein A coefficients are computed using ab initio dipole moment curves for X–X and a–a transitions. The resulting LaTY line list, which contains 65 055 transitions for 2528 rovibronic states up to 24 500 cm −1 and J = 80, is used to simulate spectra in emission and absorption for a range of temperatures. The line list is made available in electronic form at the CDS and ExoMol data bases.
Highlights
A rovibronic line list for the ground (X 3Σ−) and first excited (a 1∆) states of phosphinidene, 31PH, is computed
The purpose of this paper is to provide a comprehensive line list for PH to aid in its possible detection and modelling of its spectrum
The spectroscopic model described in the previous sections was used to generate the line list for the ground (X) and first excited (a) electronic states of 31PH
Summary
A rovibronic line list for the ground (X 3Σ−) and first excited (a 1∆) states of phosphinidene, 31PH, is computed. The discovery of PH has so far eluded astronomers (Hollis et al 1980; Hjalmarson et al 2004) Models of both the interstellar medium (Thorne et al 1984; Millar 1991) and (exo-) planetary atmospheres (Visscher et al 2006) suggest that there are environments where PH should be present in observable quantities. The electronic ground state of PH, known as phosphinidene, is of X 3Σ− symmetry It is a singly-bonded species so has a lower dissociation energy, of De(PH) ≈ 3.18(3) eV (Luo 2007; Rumble 2018) (see detailed discussion below), compared to the multiply bonded phosphorus species which have been detected in space: De(PN) ≈ 6.3 eV (Curry et al 1933), De(PO) ≈ 5.47 eV (Rao et al 1981) and De(CP) ≈ 5.41 eV (Shi et al 2012). A number of these works form key inputs to the present study
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