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Keesom coefficients in gases

Academic Article
Publication Date:
2006
abstract:
T-dependent long-range Keesom coefficients are evaluated up to the R-10 term for small values of the dimensionless parameter vertical bar a(ll ')vertical bar For large values of vertical bar all 'vertical bar, I corrections must be introduced mostly for the dipole-dipole term, the correct values of Q being best obtained from a recently derived asymptotic formula. The corresponding attractive energies are the isotropic electrostatic contributions to the interaction energy and are temperature-dependent. Comparison with long-range induction and dispersion energy results for some simple polar axially symmetric molecules in the gas phase shows that at R = 10a(0) and T = 293 K the electrostatic dipole-dipole component is dominant for vertical bar a(11)vertical bar > 0.5. For centrosymmetric molecules the corresponding electrostatic contribution is usually negligible with respect to dispersion.
Iris type:
01.01 Articolo in rivista
Keywords:
MULTIPOLE MOMENTS; KEESOM COEFFICIENTS; SERIES EXPANTION; DIPOLE AND QUADRUPOLE MOMENTS
List of contributors:
Rapallo, Arnaldo
Authors of the University:
RAPALLO ARNALDO
Handle:
https://iris.cnr.it/handle/20.500.14243/23174
Published in:
CHEMICAL PHYSICS LETTERS
Journal
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URL

http://www.sciencedirect.com/science/article/pii/S0009261406010335
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