Structures and energetics of helium cluster cations: equilibrium geometries revisited through the genetic algorithm approach.
Structures and energetics of helium cluster cations: equilibrium geometries revisited through the genetic algorithm approach.
复制标题
氦簇阳离子的结构和能量学：通过遗传算法方法重新审视平衡几何形状。
作者：
Karel Oleksy;F. Karlický;R. Kalus
用扩展的遗传算法和团簇内相互作用的半经验模型计算了N=3-35的He（N）（+）团簇的平衡几何构型和离解能[P. J. Knowles，J.N. Murrell和E. J. Hodge，Mol. 85，243（1995）]。一般aufbau原则制定的离子核和中性溶剂化壳，并与其他理论数据的氦团簇阳离子在文献中的结果进行了彻底的比较。
Equilibrium geometries and dissociation energies of He(N)(+) clusters have been calculated for N=3-35 using an extended genetic algorithm approach and a semiempirical model of intracluster interactions [P. J. Knowles, J. N. Murrell, and E. J. Hodge, Mol. Phys. 85, 243 (1995)]. A general aufbau principle is formulated for both ionic cores and neutral solvation shells, and the results are thoroughly compared with other theoretical data available for helium cluster cations in literature.