The global phase diagram ~i.e., vapor–liquid and fluid–solid equilibrium! of two-center Lennard-Jones ~2CLJ! model molecules of bond length L5s has been determined by computer simulation. The vapor–liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. In the case of the solid phase, two clo...

Ab initio electronic structure calculations are reported for S4. Geometric and energetic parameters are calculated using the singles and doubles coupled-cluster method, including a perturbutional correction for connected triple excitation, CCSD(T), together with systematic sequences of correlation consistent basis sets extrapolated to the complete basis set limit. The geometry for the ground st...

Most Eley-Rideal abstraction reactions involve an energetic gas-phase atom reacting directly with a surface adsorbate to form a molecular product. Molecular projectiles are generally less reactive, may dissociate upon collision with the surface, and thus more difficult to prove that they can participate intact in abstraction reactions. Here we provide experimental evidence for direct reactions ...