Ab initiostudy of bonding trends 6. The X ≡ Y and X = Y = Z species containing phosphorus

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Abstract
The diatomic X ≡ Y and the triatomic X = Y = Z species containing phosphorus and second-row atoms are screened for possible new compounds, mostly at the HF and MP2/6-31G* level. The heats of formation are estimated and compared for nitrogen and phosphorus compounds, E = N and E = P, with the species EO- 3 and EO3- 4 included in the comparison. The CO4- 4 and OO2- 4 neighbours of the known NO3- 4 have weaker bonds. One predicted species, PBP3-, has been made independently by von Schnering et al., and its R e and v e values agree with those predicted. The so-far unknown species PCP2-, PCO- and OPO+ are proposed as possible new solid-state species, while CP- is found to be thermodynamically less favoured. The experimentally unknown CP-, SiP-, PS+, PF2+, PNe3+, PBF-, PCO-, PNN-, NPN-, PNP-, PPN-, OPO+ and PNF+ are proposed as new gas-phase species.