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http://hdl.handle.net/1942/3459
Title: | Structure and vibrations of BnNn (n=3-10) | Authors: | MARTIN, Jan EL-YAZAL, Jamal FRANCOIS, Jean-Pierre |
Issue Date: | 1996 | Publisher: | ELSEVIER SCIENCE BV | Source: | CHEMICAL PHYSICS LETTERS, 248(1-2). p. 95-101 | Abstract: | The structure and harmonic vibrations of BnNn clusters (n = 3-10) have been investigated using density functional theory with exact-exchange contributions. All structures are found to be cumulenic D-nh rings (equal bonds, alternating angles), with one intense out-of-plane mode and three infrared-active degenerate modes, of which the top one is extremely intense and asymptotically goes to about 2040 cm(-1) for high n. SCF calculations perform relatively well (especially for n odd), contrary to the isoelectronic C-2n clusters. As n increases, the NBN angle approaches 180 degrees. The isoelectronic principle is seen to be followed only partially (odd n) for the similarity between BnNn and C-2n clusters. | Notes: | UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.Martin, JML, LIMBURGS UNIV CENTRUM,INST MAT SCI,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM. | Keywords: | Thermochemistry;Abinitio;Boron;Stability;Nitrogen;Molecule;Isomers;Atoms;Model;B2n | Document URI: | http://hdl.handle.net/1942/3459 | ISI #: | WOS:A1996TN65500016 | Rights: | 1996 Elsevier Science B.V. All rights reserved. | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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