Ab initio potential curves for the X 2Σu+, A 2Πu and B 2Σg+ states of Ca2+

We report ab initio calculations of the X (2)Sigma(+)(u), A (2)Pi(u) and B (2)Sigma(+)(g) states of the Ca-2(+) dimer. All electron CAS + MRCI calculations are performed for the X (2)Sigma(+)(u) and B (2)Sigma(+)(g) states, while valence CAS + MRCI calculations using an effective core potential are used to describe the A (2)Pi(u) state. A double well is found in the B (2)Sigma(+)(g) state. Spectroscopic constants, vibrational levels, transition moments and radiative lifetimes are calculated for the most abundant isotope of calcium (Ca-40). The static dipole and quadrupole polarizabilities, and the leading order van der Waals coefficients are also calculated for all three states. (C) 2012 Elsevier B. V. All rights reserved.