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|Title: ||Potential energy surface of B4 and total atomization energies of B2, B3, and B4|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1992|
|Citation: ||Chemical physics letters, 189(6). p. 529-536|
The potential energy surface of B4 has been studied ab initio using extended basis sets and coupled-cluster methods. The ground state (1A1g) is a singlet square that undergoes pseudo-Jahn-Teller distortion to a rhombic structure (1Ag), but the energy gain is so small that the effective structure will be square at all practical temperatures. Total atomization energies ΣDO (kcal/mol) for B2 (62.2±2), B3 (189.1±2–192.6±2), and B4 (312.2±2) are computed by a modification of GAUSSIAN-1 (G1) theory. The validity of scaling and bond-additivity schemes for computing binding energies of higher clusters is discussed.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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