Departamento de Quimica Fisica, Universidad de Murcia, 3010 Murcia, Spain.
J Phys Chem A. 2009 Dec 31;113(52):14896-903. doi: 10.1021/jp905043t.
The vibrational bound states of the He(2)Ne(+) complex have been determined using a potential energy surface previously published by Seong et al. [J. Chem. Phys. 2004, 120, 7456]. The calculation was performed by sequential diagonalization-truncation techniques in a discrete variable representation using Radau hyperspherical coordinates. There are 52 bound levels. The ground state has an energy of 605.3 cm(-1) above the absolute minimum and lies about half way to dissociation. The evaporation energy of one He atom is equal to 866.1 cm(-1). Only four levels have energies below the classical energy for dissociation, and all the other 48 states are bound by the zero-point energy of the HeNe(+) fragment. The implications of the properties of the eigenvalue spectrum and of the corresponding wave functions on the vibrational relaxation dynamics and infrared spectra of He(N)Ne(+) clusters is discussed.
使用 Seong 等人之前发表的势能面[J. Chem. Phys. 2004, 120, 7456]，确定了 He(2)Ne(+)复合物的振动束缚态。计算是通过在离散变量表示中使用 Radau 超球坐标的顺序对角化截断技术进行的。有 52 个束缚能级。基态的能量比绝对最小值高出 605.3 cm(-1)，位于离解的一半左右。一个 He 原子的蒸发能等于 866.1 cm(-1)。只有四个能级的能量低于离解的经典能量，而其余 48 个态都被 HeNe(+)碎片的零点能束缚。讨论了本征值谱的性质和相应波函数对 He(N)Ne(+)团簇振动弛豫动力学和红外光谱的影响。
