Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Physics
Influence Of Basis-Set Size On The X2Σ+1/2, A2Π1/2, A2Π3/2, And B2Σ1/2 Potential-Energy Curves, A2Π3/2 2 Vibrational Energies, And D1 And D2 Line Shapes Of Rb+He, L. Aaron Blank, Amit R. Sharma, David E. Weeks
Influence Of Basis-Set Size On The X2Σ+1/2, A2Π1/2, A2Π3/2, And B2Σ1/2 Potential-Energy Curves, A2Π3/2 2 Vibrational Energies, And D1 And D2 Line Shapes Of Rb+He, L. Aaron Blank, Amit R. Sharma, David E. Weeks
Faculty Publications
The X 2 Σ + 1 / 2 , A 2 Π 1 / 2 , A 2 Π 3 / 2 , and B 2 Σ + 1 / 2 potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This …