Laboratoire de Chimie et Physique Quantiques - IRSAMC, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse Cedex, France.
J Chem Phys. 2012 Mar 7;136(9):094301. doi: 10.1063/1.3687907.
The lowest electronic state of distorted tetrahedral X(4) clusters (with X = Li, Na, K, Cu) is studied at coupled-cluster level using high-quality atomic basis sets. The ground state is found to have a triplet spin symmetry for this kind of geometry and for all the considered atomic species. The equilibrium geometries correspond to Jahn-Teller-distorted oblate tetrahedra having D(2d) symmetry, and tetrahedric structures are local minima on the potential-energy surfaces for the triplet states. Their energies lie between 0.2 eV (for the K(4) cluster) and 0.9 eV (for Cu(4)) above the absolute minimum of the corresponding systems, which is a spin singlet having a rhombus geometry.
采用高精度原子基组，在耦合簇水平上研究了扭曲四面体 X(4)团簇（其中 X = Li、Na、K、Cu）的最低电子态。对于这种几何形状和所有考虑的原子种类，发现基态具有三重态自旋对称性。平衡几何形状对应于具有 D(2d)对称性的 Jahn-Teller 畸变扁四面体形，并且四面体结构是三重态势能表面上的局部最小值。它们的能量介于 0.2 eV（对于 K(4)团簇）和 0.9 eV（对于 Cu(4))，高于相应体系的绝对最小值，后者是具有菱形几何形状的单重态。
