TY - JOUR
T1 - Electronic structure and time-dependent description of rotational predissociation of LiH
AU - Jasik, P.
AU - Sienkiewicz, J. E.
AU - Domsta, J.
AU - Henriksen, Niels Engholm
PY - 2017
Y1 - 2017
N2 - The adiabatic potential energy curves of the 1Σ+ and 1Π states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 11Π state were studied by solving the time-dependent Schrödinger equation. The classical experiment of Velasco [Can. J. Phys., 1957, 35, 1204] on dissociation in the 11Π state is explained for the first time in detail.
AB - The adiabatic potential energy curves of the 1Σ+ and 1Π states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 11Π state were studied by solving the time-dependent Schrödinger equation. The classical experiment of Velasco [Can. J. Phys., 1957, 35, 1204] on dissociation in the 11Π state is explained for the first time in detail.
U2 - 10.1039/c7cp02097j
DO - 10.1039/c7cp02097j
M3 - Journal article
C2 - 28636002
SN - 1463-9076
VL - 19
SP - 19777
EP - 19783
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 30
ER -