Interatomic potentials for the Na+-Rg complexes (Rg=He Ne and Ar)

Soldan, Pavel, Lee, Edmond P F and Wright, Timothy G (1999) Interatomic potentials for the Na+-Rg complexes (Rg=He Ne and Ar). Molecular Physics, 97 (1). 139 - 149. ISSN 0026-8976

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Interatomic potential energy curves are presented for the Na+—Rg (Rg = He, Ne and Ar) cationic complexes. The curves are calculated at the CCSD(T)/aug-cc-pVQZ level of theory, with correction for basis set superposition error being performed point-by-point. Ninety-six different bond lengths are used in the generation of the curves. From the curves rovibrational energy levels are calculated. These, in turn, are used to calculate the heat of formation of the cationic complexes, both by calculating partition functions under the assumption of a rigid rotor, harmonic oscillator, and also explicitly using the calculated rovibrational energy levels. The long range region of each of the curves is used to derive the D 4 and D 6 parameters, the former being used to derive the static polarizability a 1 of each of the Rg atoms and the latter the first dispersion coefficients, C 6(Na+—Rg).

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: EPrints Services
Date Deposited: 06 Feb 2012 20:35
Last Modified: 10 May 2012 14:45
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