The Earth Simulator Center, Japan Agency for Marine-Earth Science and Technology, 3173-25 Showa-machi, Kanazawa-ku, Yokohama 236-0001, Japan.
J Chem Phys. 2011 Feb 14;134(6):064318. doi: 10.1063/1.3554329.
We develop a method for calculating the bound state energies and the wave functions of weakly bound triatomic molecular systems. The method is based on the use of hyperspherical coordinates, combined with the slow variable discretization approach. The finite-element methods-discrete variable representation scheme provides an efficient means to solve the coupled-channel hyper-radial equations. Our method is applied to searching for bound states of the (20)Ne(2)H and (4)He(20)NeH triatomic molecules, using the best empirical pairwise interaction potentials. We consider not only zero total nuclear orbital momentum, J = 0, states but also J > 0 states. The (20)Ne(2)H system has been found to possess one bound state each for the J(Π)=0(+),1(-), and 2(+) symmetries, while there exist only one bound state for the (4)He(20)NeH system in the 0(+) symmetry. We shall calculate the bound state energies and analyze the molecular structures of these species in detail.
我们开发了一种计算弱束缚三原子分子体系束缚态能量和波函数的方法。该方法基于使用超球坐标，结合慢变量离散化方法。有限元方法-离散变量表示方案为求解耦合通道超径向方程提供了一种有效的手段。我们的方法应用于使用最佳经验对相互作用势搜索(20)Ne(2)H 和(4)He(20)NeH 三原子分子的束缚态，不仅考虑了总核轨道动量为零，J=0 的状态，还考虑了 J>0 的状态。(20)Ne(2)H 体系在 Π=0(+)、1(-)和 2(+)对称性下各有一个束缚态，而在 0(+)对称性下(4)He(20)NeH 体系只有一个束缚态。我们将详细计算这些物种的束缚态能量并分析它们的分子结构。
