Ab initio study on the low-lying excited states of gas-phase PH+ cation including spin–orbit coupling

The global potential energy surface of PH2+(21A′) extrapolated to the complete basis set limit

“…For the PEC of H 2 (X 1 Σ + g ), the dissociation energy De = −0.1745E h and the equilibrium nuclear distance Re = 1.401a 0 , which agree well with the experimental values [11] of De = −0.1645E h and Re = 1.401a0. The PH + (A 2 Δ) PEC dissociation energy De = −0.0505E h and the equilibrium distance Re = 2.915a 0 , which are also consistent with the corresponding experimental values [50] for De = −0.0467E h and Re = 2.919a 0 . These results are also consistent with the theoretical values for PH + (A 2 Δ), i.e.…”

The radiative association of PO/PH+ and the photodissociation of PH+

“…In theory, a few low-lying potential curves of the PH+ were performed in 1981, which shared spectroscopic constants for this system (Bruna et al, 1981). The first three PECs of the dissociation limits and some TDMs were computed (Li et al, 2015), considering spin-orbit coupling using the multireference configuration interaction plus Davidson correction (MRCI + Q) approach and the basis sets at the 5-ζ level. Tinacci et al (2021) predicted the equilibrium structures and properties of PH + at the M06-2X/cc-pVTZ level, and electric dipoles and total electronic energies were computed with CCSD(T)/aug-cc-pVTZ/M06-2X/cc-pVTZ single-point energy calculations.…”