Abstract
We have computed the equilibrium bond length and quartic force field for tetrahedral P4 using coupled-cluster methods and a variety of extended basis sets. Our calculations include the effect of correlating core, as well as valence, electrons. As with earlier P4 studies, our computed results show significant differences with current experimental estimates of both bond length and fundamental vibrational frequencies: possible reasons for this disagreement are discussed, with particular reference to the effects of the elevated temperatures used in gas-phase spectroscopic studies of P4. Our calculated endothermicity relative to two P2 molecules appears to be well converged with respect to correlation treatment and basis set, but again differs substantially from present experimental values, which we speculate are underestimates.
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