While trying to understand this paper, I read the following method for calculating the polarizability of different Xe isotopes:
Quantum chemical calculation of the exact polarizability of each xenon isotope was performed by using Gaussian 09 software (version D.01, Gaussian Inc., USA). The exact polarizability of each xenon isotope was optimized by b31yp/3-21G and the density functional theory method.
My understanding is that DFT can be used to assess polarizability of larger systems, but I'm a little befuddled by how it's applied here.
I couldn't identify what is meant by "b31yp" but it was fairly easy to read a description of the "3-21G" basis online, and it's apparent that the polarization of Xe atoms won't be included in that basis:
the 3-21G* basis set has polarization functions on second row atoms only.
So...can someone decipher what is meant here by "b31yp"? EDIT: I think it must be a typo for the "B3LYP" DFT method, described here:
uses the non-local correlation provided by the LYP expression, and VWN functional III for local correlation (not functional V). Note that since LYP includes both local and non-local terms, the correlation functional used is actually:
In other words, VWN is used to provide the excess local correlation required, since LYP contains a local term essentially equivalent to VWN.
Does it seem plausible that the researchers correctly calculated that four different isotopes of Xe have the same polarizabilities to three significant figures?