Title of article
Is the dipole polarizability of hydrogen iodide accurately known?
Author/Authors
Maroulis، نويسنده , , George، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2000
Pages
9
From page
181
To page
189
Abstract
A large [21s16p15d7f/11s9p7d3f] basis set consisting of 287 contracted gaussian-type functions yields near-Hartree–Fock non-relativistic values for the mean and the anisotropy of the static dipole polarizability of hydrogen iodide, ᾱ=35.38 and Δα=2.62 e2a02Eh−1. Using a smaller, carefully optimized basis set at the CCSD(T) level of theory, we obtain[ᾱ(R)−ᾱ(Re)]/e2a20E−1h=5.15(R−Re)+1.42(R−Re)2−0.44(R−Re)3−0.57(R−Re)4and[Δα(R)−Δα(Re)]/e2a20E−1h=10.50(R−Re)+3.52(R−Re)2−0.76(R−Re)3−0.75(R−Re)4for the behaviour of the polarizability invariants around the equilibrium bondlength Re=1.60916 Å. Combining our best values, we propose for the ground vibrational state ᾱ=36.52 and Δα=2.94 e2a02Eh−1. Even with the inclusion of relativistic effects the theoretical values are not reconcilable with the available experimental data.
Journal title
Chemical Physics Letters
Serial Year
2000
Journal title
Chemical Physics Letters
Record number
1781283
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