Characterization of electron-deficient chemical bonding of diborane with attosecond electron wavepacket dynamics and laser response

摘要: Abstract We report a theoretical study of non-adiabatic electrons–nuclei coupled dynamics diborane H 2 BH under several types short pulse lasers. This molecule is known to have particularly interesting geometrical and electronic structures, which originate from the electron-deficient chemical bondings. revisit bonding view point electron wavepacket with nuclear motions, attempt probe characteristics it by examining its response intense laser fields. in following three aspects, (i) bond formation collision between two monoboranes, (ii) attosecond ground state first excited circularly polarized pulse, (iii) induced fragmentation back monoborane molecules linearly laser. The wave lengths field employed are 200 nm (in UV range) 800 nm IR range), we track hundreds attoseconds up few tens femtoseconds. To this end, apply ab initio semiclassical Ehrenfest theory, into classical vector potential introduced. Basic features electrons fields elucidated scheme. analyze wavepackets thus obtained, figure out order density that spatial distribution flux arising only regions, so on. Main findings work are: dimerization monoboranes efficient even hard prevent it; collective motions emerge central BHHB area fields; polarization direction for cleavage 3 –BH ; (iv) derivative coupling plays critical role dynamics.