TY - JOUR
T1 - The Effect of External Electric Field on AlH Radical
AU - Wu , Dong-Lan
AU - Tan , Bin
AU - Wan , Hui-Jun
AU - Wen , Yu-Feng
AU - Xie , An-Dong
JO - Journal of Atomic and Molecular Sciences
VL - 4
SP - 324
EP - 330
PY - 2014
DA - 2014/05
SN - 5
DO - http://doi.org/10.4208/jams.050514.071814a
UR - https://global-sci.org/intro/article_detail/jams/8298.html
KW - AlH radical, potential function, external electric field.
AB - <p style="text-align: justify;">Using the density functional B3P86/cc-PV5Z method, the geometric structure
of AlH molecule under different external electric fields are optimized, and the
bond lengths, dipole moments, vibration frequencies and other physical properties
parameters are obtained. The potential energy curves under different external fields
are also obtained by CCSD(T) method with the same basis set. These results show
that the properties parameters and potential energy curves may change with different
external electric field, especially in the reverse electric fields. The potential energy
function without external electric field is fitted by Morse potential, and the potential
energy curves under different external fields are fitted using constructed potential
model, which adopted the dipole approximation theory. It is found that the fitting
parameters are good agreement with experimental values and the critical dissociation
electric parameter is consistent with numerical calculation. These results will provide
important theoretical and experimental reference for further studying the molecular
spectrum, dynamics and molecular cooling with Stark effect.</p>