Properties of the phosphorus oxide radical, PO, its cation and anion in their ground electronic states: comparison of theoretical and experimental data

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

“…For the C 2 Σ − state, the deviation is somewhat large, but it is of only 2.21%28. As to the dissociation energy D e for the ground state, the literature values range from 2.59 to 6.00 eV42, 45, 51, 56, 57. Obviously, this work improves the D e , and our value 6.09 eV is most close to the experiments 6.22 eV11.…”

“…However, only the ground states properties are evaluated in their work; whereas, the molecular constants, such as the vibrational levels, the inertial rotation, and the centrifugal distortion constants, were not computed in their investigations. Very recently, Moussaoui et al56 in 2003 investigated the ground state properties ( R e , ω e , and D e ) of PO and its cation. For comparison, in their investigations, they used many methods (ROHF, GVB, CASSCF, CCSD, CCSD(T), MRCI), and the best results were obtained at CCSD(T)/aug‐cc‐pVQZ level.…”

“…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 ).…”

Structure and thermodynamics of phosphorus oxide caged clusters

“…Nitrogen clusters (up to N 20 ) have been found at energy minima but with positive enthalpies of formation with respect to N 2 [1], while recent work on arsenic clusters (up to As 60 ) indicates all but As 20 will dissociate into As 4 units [15]. Of special interest here are clusters of phosphorus and various phosphorus oxides, for which there already have been numerous computational investigations [13][14][15][16][17][18][19][20][21].…”

“…1. The "open shell" phosphorus oxides (e.g., the PO radical) were not considered here because of their reactivity or transience [20,21].…”