Ab initio Calculations of Raman, IR‐Active Vibrational Modes in Isotopically Modified B12 Icosahedral Clusters.
作者： Naoyuki Nogi , Satoru Tanaka
关键词: Ab initio quantum chemistry methods 、 Ion 、 Phonon 、 Crystallography 、 Raman spectroscopy 、 Icosahedral symmetry 、 Order (ring theory) 、 Molecule 、 Molecular vibration 、 Chemistry
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)
sci-hub.se 参考文章(1)
Naoyuki Nogi, Satoru Tanaka, Ab-initio calculations of Raman, IR-active vibrational modes in isotopically modified B12 icosahedral clusters Journal of Solid State Chemistry. ,vol. 179, pp. 2927- 2933 ,(2006) , 10.1016/J.JSSC.2006.05.044