Hyperspherical coupled channel calculations for the spectra and structure parameters of rare gas trimers NeAr2 and Ne2Ar.
We calculate the L=0 vibration energies and rotational constants for the van der Waals trimers 20NeAr2, 20Ne2Ar, and their corresponding isotopologues within the framework of hyperspherical coordinates. The Schrodinger equation in hyperangular coordinates is solved at a series of fixed hyper-radii using B-splines and the resulting coupled hyper-radial equation is solved using the slow variable discretization method developed by Tolstikhin et al. [J. Phys. B 29, L389 (1996)]. Using the special properties of B-splines, we make the knot distributions more precisely, characterizing the behavior of channel functions. Our method improves the convergence greatly. It turns out that our numerical tool works quite well in study of rare gas trimers. Calculations are performed on two kinds of pair potentials, the HFD-B and Tang-Toennies (TT) potentials, and the resultant rotational constants and their isotope shifts are compared with the experimental results obtained from high-resolution spectroscopy. The TT pair potentials give much better agreement with the experimental values for 20Ne2Ar and 22Ne2Ar trimers, while the HFD-B pair potentials give much better agreement with the experimental values for 20NeAr2 and 22NeAr2 trimers.
Han
Hui-li
HL
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, People's Republic of China. huilihan@wipm.ac.cn
Li
Yong
Y
Zhang
Xian-zhou
XZ
Shi
Ting-yun
TY