Abstract
Calculations are reported of the mean polarizability Δα + ̄ and the mean second hyperpolarizability Δγ + ̄ which emanate from the interaction between two helium atoms. The results are based on three levels of calculation (SCF, MP2 and MP4) and for a wide range of interparticle separations. The values of Δα + ̄ and Δγ + ̄, after correction for basis set superposition error, are used (a) to discuss long-range dispersion and dipole-induced-dipole effects, and (b) to assess the approximate formulas for these effects which have been obtained from perturbation theory as opposed to the present 'supermolecular' calculations. The results are used also to determine the second dielectric virial coefficient and the second virial coefficient of the second hyperpolarizability; these are found to be -0·0614cm6 mol-2 and -1·41 cm3 mol-1, respectively.
| Original language | English |
|---|---|
| Pages (from-to) | 887-898 |
| Number of pages | 12 |
| Journal | Molecular Physics |
| Volume | 88 |
| Issue number | 4 |
| Publication status | Published - Jul 1996 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
The interaction polarizability and interaction second-hyperpolarizability for He⋯He. / Bishop, David M.; Dupuis, Michel.
In: Molecular Physics, Vol. 88, No. 4, 07.1996, p. 887-898.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The interaction polarizability and interaction second-hyperpolarizability for He⋯He
AU - Bishop, David M.
AU - Dupuis, Michel
PY - 1996/7
Y1 - 1996/7
N2 - Calculations are reported of the mean polarizability Δα + ̄ and the mean second hyperpolarizability Δγ + ̄ which emanate from the interaction between two helium atoms. The results are based on three levels of calculation (SCF, MP2 and MP4) and for a wide range of interparticle separations. The values of Δα + ̄ and Δγ + ̄, after correction for basis set superposition error, are used (a) to discuss long-range dispersion and dipole-induced-dipole effects, and (b) to assess the approximate formulas for these effects which have been obtained from perturbation theory as opposed to the present 'supermolecular' calculations. The results are used also to determine the second dielectric virial coefficient and the second virial coefficient of the second hyperpolarizability; these are found to be -0·0614cm6 mol-2 and -1·41 cm3 mol-1, respectively.
AB - Calculations are reported of the mean polarizability Δα + ̄ and the mean second hyperpolarizability Δγ + ̄ which emanate from the interaction between two helium atoms. The results are based on three levels of calculation (SCF, MP2 and MP4) and for a wide range of interparticle separations. The values of Δα + ̄ and Δγ + ̄, after correction for basis set superposition error, are used (a) to discuss long-range dispersion and dipole-induced-dipole effects, and (b) to assess the approximate formulas for these effects which have been obtained from perturbation theory as opposed to the present 'supermolecular' calculations. The results are used also to determine the second dielectric virial coefficient and the second virial coefficient of the second hyperpolarizability; these are found to be -0·0614cm6 mol-2 and -1·41 cm3 mol-1, respectively.
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M3 - Article
VL - 88
SP - 887
EP - 898
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 4
ER -