Author/Authors :
Lin، نويسنده , , Ping and Jabs، نويسنده , , W. and Lucchese، نويسنده , , R.R. and Bevan، نويسنده , , J.W. and Brugh، نويسنده , , D.J. and Suenram، نويسنده , , R.D.، نويسنده ,
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 Rcm=4.1018(1) Å, and 〈P2(cosθ′)〉=0.12527(1), a nearly free rotor state. For 20Ne:DI, Rcm was 3.9616 (1) Å with a value of 〈P2(cosθ′)〉=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.
