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HeI 2 interaction potential based on an interpolation scheme

机译:基于插值方案的HeI 2相互作用势

摘要

We present a new CCSD(T) interaction potential for the ground state of the HeI 2 complex. We used the general interpolation method for constructing smooth potential surfaces from ab initio data based on the reproducing kernel Hilbert Space and the inverse problem theory proposed by Ho and Rabitz [J. Chem. Phys. 1996, 104, 2584]. A global, full-dimensional representation of the surface is obtained using the CCSD(T)/complete basis set ab initio data by García-Gutierrez et al. [J. Phys. Chem. A 2009, 113, 5754]. We found that the present constructed potential represents all characteristics of the surface, and the differences with the previous analytical surface, based on the same set of ab initio data, are analyzed. Further, the influence of different generation procedures of the surface on the stability of the two, linear and T-shaped, isomers, and vibrational states of the cluster is also discussed. © 2012 Wiley Periodicals, Inc. A new CCSD(T) interaction potential for the HeI 2 ground state complex is constructed using the reproducing kernel Hilbert Space interpolation method. The influence of different generation procedures of the surface on the stability of the two, linear and T-shaped, isomers, and vibrational states of the cluster in comparison with the experimental measurements is also discussed. Copyright © 2012 Wiley Periodicals, Inc.
机译:我们提出了HeI 2复合物基态的新CCSD(T)相互作用潜力。我们使用普通的插值方法,基于重现内核希尔伯特空间和Ho和Rabitz提出的反问题理论,从头算数据构造光滑的势能表面[J.化学物理1996,104,2584]。 García-Gutierrez等人使用CCSD(T)/完全基础集从头算数据获得了表面的全局全尺寸表示。 [J.物理化学A 2009,113,5754]。我们发现当前构造的电势代表了表面的所有特征,并且基于相同的从头算数据集,分析了与先前分析表面的差异。此外,还讨论了表面的不同生成过程对线性和T形异构体以及团簇的振动状态的稳定性的影响。 ©2012 Wiley Periodicals,Inc.使用重现内核希尔伯特空间插值方法构造了HeI 2基态复合体的新CCSD(T)相互作用势。与实验测量结果相比,还讨论了表面的不同生成过程对团簇的线性和T形异构体以及振动状态的稳定性的影响。版权所有©2012 Wiley Periodicals,Inc.

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