English

Electronic structure and time-dependent description of rotational predissociation of LiH

Chemical Physics 2017-10-11 v1

Abstract

Adiabatic potential energy curves of the 1Σ+^1\Sigma^+ and 1Π^1\Pi states of the LiH molecule have been calculated. They correlate asymptotically to atomic states, like 2s+1s, 2p+1s, 3s+1s, 3p+1s, 3d+1s, 4s+1s, 4p+1s and 4d+1s. Very good agreement is found between our calculated spectroscopic parameters and experimental ones. The dynamics of the rotational predissociation process of the 11Π1^1\Pi state has been studied by solving the time-dependent Schr\"{o}dinger equation. The classical experiment of Velasco [Can. J. Phys. {35}, 1204 (1957)] on dissociation in the 11Π1^1\Pi state is explained in detail.

Keywords

Cite

@article{arxiv.1703.10629,
  title  = {Electronic structure and time-dependent description of rotational predissociation of LiH},
  author = {P. Jasik and J. E. Sienkiewicz and J. Domsta and N. E. Henriksen},
  journal= {arXiv preprint arXiv:1703.10629},
  year   = {2017}
}