Ab initio potential curves for the X-2 Sigma(+)(u) and B-2 Sigma(+)(g) states of Be-2(+): Existence of a double minimum

作者：Banerjee Sandipan^*; Byrd Jason N; Cote Robin; Michels H Harvey; Montgomery John A Jr

来源：Chemical Physics Letters, 2010, 496(1-3): 208-211.

DOI：10.1016/j.cplett.2010.07.039

We report ab initio calculations of the X-2 Sigma(+)(u) and B-2 Sigma(+)(g) states of the Be-2(+) dimer. Full valence configuration interaction calculations were performed using the aug-cc-pVnZ basis sets and the results were extrapolated to the CBS limit. Core-core and core-valence effects are included at the CCSDT/MTsmall level of theory. Two local minima, separated by a large barrier, are found in the expected repulsive B-2 Sigma(+)(g) state. Spectroscopic constants have been calculated and good agreement is found with the recent measurements of Merritt et al. Bound vibrational levels, transition moments and lifetimes have also been calculated.

• 出版日期2010-8-20