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