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| Titel: |
Interatomic potentials for the Na+—Rg complexes (Rg = He, Ne and Ar) |
| Auteur: |
SOLDAN, PAVEL LEE, EDMOND P. F. WRIGHT, TIMOTHY G. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 97 (1999) nr. 1-2 pagina's 139-149 |
| Jaar: |
1999-07-20 |
| Inhoud: |
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 D4 and D6 parameters, the former being used to derive the static polarizability a1 of each of the Rg atoms and the latter the first dispersion coefficients, C6(Na+—Rg). |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 29 van 66 gevonden artikelen
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