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Journal of Chemical Physics, Vol.110, No.10, 4695-4698, 1999
Highly accurate ab initio calculation of the interaction potential for two sodium atoms with parallel spins
The potential energy curve for Na-2 in the a (3)Sigma(u)(+) state is characterized by the R-e and D-e parameters which are found to be equal to 5.192 Angstrom and 177.7 cm(-1), respectively, at the coupled cluster level of theory with single, double, and noniterative triple excitations. It is argued that the theoretical value of R-e may be more accurate than that extracted from the experimental data [Friedman-Hill and Field, J. Chem. Phys. 96, 2444 (1992)].
Keywords:BOSE-EINSTEIN CONDENSATION;INTERACTION ENERGY CALCULATIONS;SET SUPERPOSITION ERROR;2 NA ATOMS;STATE;HE-2;SCATTERING;DISPERSION;2ND-ORDER;GAS