Ab-initio calculations of Raman, IR-active vibrational modes in isotopically modified B12 icosahedral clusters
作者： Naoyuki Nogi , Satoru Tanaka
DOI: 10.1016/J.JSSC.2006.05.044
关键词: Kinetic isotope effect 、 Order (ring theory) 、 Icosahedral symmetry 、 Raman spectroscopy 、 Analytical chemistry 、 Crystallography 、 Molecular vibration 、 Chemistry 、 Ab initio quantum chemistry methods 、 Isotopes of boron 、 Infrared spectroscopy
摘要: Computational calculations of Becke's three-parameter hybrid method using the LYP correlation functional (B3LYP) have been performed on (B{sub 12}H{sub 12}){sup 2-} dodecaborane anions with different boron isotopic compositions. This was done in order to investigate dependence vibrational spectral properties B{sub 12} icosahedra, and for comparison optical icosahedral molecule characteristics inter- or intra-icosahedral phonon modes boron-rich crystals. - Graphical abstract: Calculated Raman spectra {l_brace}({sup 10}B{sub 6} {sup 11}B{sub 6})(H{sub 6}T{sub 6}){r_brace}{sup 2} anion (f)-(g) same isotope ratio. Tritium, T atoms were arranged 10}B a rhombohedral arrangement (f) an equatorial (g)
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