Structure and vibrations of BenOn (n=3-10) clusters

Structure and vibrations of BenOn (n=3-10) clusters

The structure and harmonic vibrations of Be(n)O(n) (n=3-10) clusters have been investigated using density functional theory. 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...

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Veröffentlicht in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2007-06, Vol.67 (2), p.350-354
Hauptverfasser: Qu, Yuhui, Zhang, Youzhong
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Sprache:eng
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Beryllium - chemistry
Mathematical Computing
Molecular Structure
Polymers - chemistry
Spectrum Analysis
Vibration
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container_title Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
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Zhang, Youzhong
description The structure and harmonic vibrations of Be(n)O(n) (n=3-10) clusters have been investigated using density functional theory. 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 highest one is extremely intense and asymptotically increases to 1597 cm(-1) for n=10. Comparisons with C(2n) clusters and B(n)N(n) clusters, the structure and bonding type for the Be(n)O(n) clusters are consistent with those of the C(2n) (n=3, 5, 7, ...) clusters and the B(n)N(n) clusters.
doi_str_mv 10.1016/j.saa.2006.07.024
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subjects Beryllium - chemistry
Mathematical Computing
Molecular Structure
Polymers - chemistry
Spectrum Analysis
Vibration
title Structure and vibrations of BenOn (n=3-10) clusters
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