Title
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Structure and vibrations of BnNn (n=3-10)
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Author
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Abstract
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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. |
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Language
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English
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Source (journal)
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Chemical physics letters. - Amsterdam, 1967, currens
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Publication
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Amsterdam
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1996
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ISSN
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0009-2614
[print]
1873-4448
[online]
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DOI
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10.1016/0009-2614(95)01302-4
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Volume/pages
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248
:1-2
(1996)
, p. 95-101
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ISI
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A1996TN65500016
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Full text (Publisher's DOI)
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