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|Title: ||Structure and vibrations of BnNn (n=3-10)|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1996|
|Publisher: ||ELSEVIER SCIENCE BV|
|Citation: ||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.|
|ISI #: ||A1996TN65500016|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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