An ab initio study of tunneling splittings in the water trimer.
An ab initio study of tunneling splittings in the water trimer.
复制标题
水三聚体中隧道分裂的从头开始研究。
作者：
Mariko Takahashi;Yumiko Watanabe;T. Taketsugu;D. Wales
水三聚体中的Tunnel分裂已被确定的半经典WKB方法的基础上，在计算水平的二阶Møller-Plesset理论与aug-cc-pVTZ质量的基组的特征路径。该计算考虑了水三聚体的单翻转和分叉隧穿重排。预测的翻转分裂为37.93 cm（-1），分叉分裂为6.50 × 10（-3）cm（-1），与相应的实验值43.52 cm（-1）和9.63 × 10（-3）cm（-1）相当吻合。
Tunneling splittings in the water trimer have been determined by the semiclassical WKB method, based on pathways characterized at the computational level of second-order Møller-Plesset theory with basis sets of aug-cc-pVTZ quality. This calculation takes into account the single-flip and bifurcation tunneling rearrangements of the water trimer. The predicted splittings are 37.93 cm(-1) for the flip and 6.50x10(-3) cm(-1) for bifurcation, which agree quite well with the corresponding experimental values of 43.52 cm(-1) and 9.63x10(-3) cm(-1).