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首页> 外文期刊>The Journal of Chemical Physics >THREE-BODY EFFECTS ON MOLECULAR PROPERTIES IN THE WATER TRIMER
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THREE-BODY EFFECTS ON MOLECULAR PROPERTIES IN THE WATER TRIMER

机译：三体对三聚体分子性质的影响

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摘要

We report an application of diffusion Monte Carlo to investigate the importance of three-body forces on the properties of the water trimer. The potential energy surface used is due to Millot and Stone and is based on intermolecular perturbation theory to which three-body induction and dispersion energies are added. The effects of the three-body forces are considered by comparison with the same potential containing only pairwise water interactions. We have calculated minimum energy structures, vibrationally averaged structures, zero-point energies, rotational constants, cluster dissociation energies, and tunneling splittings, with and without the three-body forces. The values obtained for the vibrationally averaged rotational constants with the three-body potential are fairly close to the experimental values. Whereas the rotational constants are shown to have a significant dependence, the tunneling splittings are changed little by the three-body forces. Based on the calculated difference in anharmonic zero-point energies in water dimer and trimer, we predict that vibrational excitation of a stretching mode will cause predissociation in (H2O)(3) but probably not in (D2O)(3). (C) 1995 American Institute of Physics. [References: 58]
机译：我们报告了扩散蒙特卡罗方法的应用，以研究三体力对三聚体性质的重要性。所使用的势能表面是由于Millot和Stone所引起的，并且基于分子间微扰理论，在该理论上添加了三体感应能量和分散能。通过与仅包含成对水相互作用的相同电势进行比较，可以考虑三体力的影响。我们计算了有和没有三体力时的最小能量结构，振动平均结构，零点能量，旋转常数，团簇解离能量和隧穿分裂。具有三体电势的振动平均旋转常数获得的值非常接近实验值。尽管显示出旋转常数具有显着的依赖性，但是三体力对隧道裂隙的影响很小。根据计算得出的二聚体和三聚体中非谐波零点能量的差异，我们预测拉伸模式的振动激发会在（H2O）（3）中引起预离解，但可能不会在（D2O）（3）中引起离解。 （C）1995年美国物理研究所。 [参考：58]

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