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The potential energy surface of B4 has been studied ab initio using extended basis sets and coupled-cluster methods. The ground state ('A,,) is a singlet square that undergoes pseudo-Jahn-Teller distortion to a rhombic structure ('As), but the energy gain is so small that the effective structure will be square at all practical temperatures.
Total atomization energies ZDO (kcal/mol) for B2 (62.2?2), Bs (189.1 f2-192.6*2), and B4 (312.2f2) are computed by a modificationofGAUSSIAN-1
(Gl) theory. The validity of scaling and bond-additivity schemes for computing binding energies of higher clusters is discussed.
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The mixed boron-nitrogen clusters B3N3 and B4N4 have been studied using augmented coupled-cluster methods. Both molecules have monocyclic ground state structures (IA~ and IAtg, respectively) with cumulenic-type equal bond lengths and alternating bond angles (BNB sharp, NBN blunt). The second most st