A bi-dipole-bound dianion

The possibility of binding one and two excess electrons by a molecule with two polar ends, each of which is capable of binding one electron, is studie d using electronic structure methods. In the case of the singly charged ani on, we find, as expected, a pair of nearly degenerate (2)Sigma(g)(+) and (2 )Sigma(u)(+) states. For the dianion, stable open-shell triplet and singlet electronic states are reported, both of which have one electron on each po lar terminus. Numerical results are presented for the mono-and di-anions of (LiCN)(2) ... HCCH ... (NCLi)(2), and our estimation of the vertical elect ronic stability of ((LiCN), ... HCCH ... (NCLi)(2))(2-) is 0.84 eV. (C) 200 0 Elsevier Science B.V. All rights reserved.