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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials
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Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials

机译：氢分子与含卤素的双原子分子从头算计算的相互作用：球谐表示和分子间电势表征

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摘要

For the prototypical diatomic-molecule diatomic-molecule interactions H-2-HX and H-2-X-2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics representation of the potential energy surfaces (PESs). Dimer geometries are considered for sets of representative leading configurations, and the PESs are analyzed in terms of isotropic and anisotropic contributions. The leading configurations are individuated by selecting a minimal set of mutual orientations of molecules needed to build the spherical-harmonic expansion on geometrical and symmetry grounds. The terms of the PESs corresponding to repulsive and bonding dimer geometries and the averaged isotropic term, for each pair of interacting molecules, are compared with representations in terms of a potential function proposed by Pirani et al. (see Chem. Phys. Lett. 2004, 394, 37-44 and references therein). Connections of the involved parameters with molecular properties provide insight into the nature of the interactions.
机译：对于典型的双原子分子双原子分子相互作用H-2-HX和H-2-X-2（其中X = F，Cl，Br），在构型空间的网格上进行量子化学从头计算，从而允许势能面（PES）的球谐函数表示。考虑将二聚体几何形状用于代表性的领先构型，并根据各向同性和各向异性贡献来分析PES。通过选择在几何和对称基础上构建球形谐和扩展所需的分子的最小相互定向集，来区分领先的构型。对于每对相互作用的分子，将对应于排斥和键合二聚体几何结构的PES项以及平均各向同性项与Pirani等人提出的势函数表示进行了比较。 （参见Chem.Phys.Lett.2004，394，37-44及其中的参考文献）。所涉及参数与分子性质的联系提供了对相互作用本质的洞察力。

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