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Interatomic potentials for the Na+-Rg complexes (Rg=He Ne and Ar)
journal contribution
posted on 2023-06-08, 06:52 authored by Pavel Soldan, Edmond P F Lee, Timothy G WrightInteratomic 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).
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Publication status
- Published
Journal
Molecular PhysicsISSN
0026-8976Publisher
Taylor & FrancisExternal DOI
Issue
1Volume
97Page range
139 - 149ISBN
0026-8976Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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