Inside Cover, Volume 114, Issue 7


Abstract

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Because of electron–nucleus cusps, it is not easy to investigate electronic properties of linear molecules. B-splines can properly handle the cusps, and on page 441 Shi-Lin Hu et al. perform Hartree–Fock calculations for some typical diatomic molecules based on B-splines and the one-center method. The results obtain good convergence with moderate basis sizes. The wave functions at large distances are well-represented, making this approach extendable for the study of ionization dynamics of linear molecules in the strong laser field. The cover illustrates ab initio calculations of electronic structures for linear molecules.

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