Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2 , CB9H10– and CB11H12–
D. Sethio, L.M. Lawson Daku and H. Hagemann International Journal of Hydrogen Energy, 42 (35) (2017), p22496-22501 Keywords: boron-hydrogen species; IR; Raman; vibrational frequencies; anharmonicity; density functional theory
DOI:10.1016/j.ijhydene.2017.03.044 | unige:96315 | Abstract | Article PDF
A theoretical study of the spectroscopic properties of B2H6 and of a series of Bx species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122-
D. Sethio, L.M. Lawson Daku and H. Hagemann International Journal of Hydrogen Energy, 41 (16) (2016), p6814-6824 Keywords: boron-hydrogen species; 11B and 1H NMR chemical shifts; vibrational frequencies; anharmonicity; density functional theory
DOI:10.1016/j.ijhydene.2016.02.121 | unige:83819 | Abstract | Article PDF