Abstract
The structure and ground state dynamics of the interaction Ne:HI have been investigated. The potential surface from ab initio molecular orbital calculation was morphed to yield a fit to experimental data. This intermolecular potential results in a ground state 20Ne:HI with R cm=4.1018(1) Å, and 〈 P 2(cos θ ′)〉=0.12527(1), a nearly free rotor state. For 20Ne:DI, R cm was 3.9616 (1) Å with a value of 〈 P 2(cos θ ′)〉=0.41110(1) corresponding to an angle θ ′=141.20(1) in the isomeric structure, Ne–ID. Ground state characteristics are compared with those determined for Ar:HI and Kr:HI, and predicted for Ne:HI.
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