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Title: | Abinitio study of boron, nitrogen, and boron-nitrogen clusters potential-energy surface of B4 and total atomization energies of B2, B3, and B4 | Authors: | MARTIN, Jan FRANCOIS, Jean-Pierre Gijbels, R. |
Issue Date: | 1992 | Publisher: | ELSEVIER SCIENCE BV | Source: | Chemical physics letters, 189(6). p. 529-536 | Abstract: | Abstract 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. | Document URI: | http://hdl.handle.net/1942/5795 | Link to publication/dataset: | https://www.sciencedirect.com/science/article/abs/pii/0009261492852456?via%3Dihub | DOI: | 10.1016/0009-2614(92)85245-6 | ISI #: | WOS:A1992HF18100008 | Rights: | Copyright © 1992 Published by Elsevier B.V. | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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