TITLE

Electron affinity of 7Li calculated with the inclusion of nuclear motion and relativistic corrections

AUTHOR(S)
Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik
PUB. DATE
October 2007
SOURCE
Journal of Chemical Physics;10/7/2007, Vol. 127 Issue 13, p134107
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of 7Li and 7Li-. The nuclear motion has been explicitly included in the calculations (i.e., they have been done without assuming the Born-Oppenheimer (BO) approximation). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li-. The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass (non-BO) wave functions were used to calculate the α2 relativistic corrections (α=1/c). With those corrections and the α3 and α4 corrections taken from Pachucki and Komasa [J. Chem. Phys. 125, 204304 (2006)], the electron affinity (EA) of 7Li was determined. It agrees very well with the most recent experimental EA.
ACCESSION #
27002720

 

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