Potential energy surfaces for excited neon atoms interacting with water molecules

A substantial body of experimental data on interactions of metastable rare gas atoms with water molecules exists, but models of the interaction process are lacking. In order to interpret experiments involving collisions of Ne* with H2O, molecular orbital calculations with configuration interaction have been carried out for the six three‐dimensional potential surfaces arising from interaction of Ne (2p53s 1,3P) with a rigid H2O molecule. Basis sets of roughly double zeta and double zeta plus polarization quality have been used. An attraction of 0.25 eV is found between Ne* and H2O at a neon–oxygen distance of 2.5 A, in good agreement with the structure calculated for a Na–H2O complex. Multipolar expansions of the lowest triplet potential surface are reported. Interpretation of Penning ionization electron spectra and some excitation transfer results are aided by the present surface. An electrostatic model is proposed to construct potential surfaces of the type presented here.

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