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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >A critical comparison of theoretical and experimental electronic spectrum and potential energy curves of HF molecule and its positive and negative ions
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A critical comparison of theoretical and experimental electronic spectrum and potential energy curves of HF molecule and its positive and negative ions

机译：HF分子及其正负离子的理论和实验电子光谱以及势能曲线的严格比较

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摘要

Although ab initio many-body methods can provide accurate predictions for most small systems, substantial effort is devoted to design and develop fairly accurate and computationally efficient 'packageable' methods for treating large molecular systems, where packageable implies a method that can be incorporated into widely distributed suites of electronic structure programs. Here, we provide further tests and illustrations of our recently developed improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method, which is designed to supplant CIS and CASSCF approaches in electronic structure 'packages' because of greater computational efficiency without sacrificing accuracy. The IVO-CASCI method is used here to compute the ground, excited, positive, and negative ion potential energy curve of hydrogen fluoride. Additional dynamical correlation is incorporated by using IVO-CASCI wavefunctions as the initial approximation in selected further effective valence shell Hamiltonian computations for HF and its ions. The excellent agreement between the theory, experiment, and some benchmark calculations for several ground, excited, and ion states of HF reinforces the claim that the IVO-CASCI method is a viable alternate packageable many-body method for ground, excited, and other open-shell states of small to large molecular systems.
机译：尽管从头开始的多体方法可以为大多数小型系统提供准确的预测，但大量的精力用于设计和开发用于处理大分子系统的相当准确且计算效率高的“可包装”方法，其中可包装意味着可以广泛应用的方法分布式电子结构程序套件。在这里，我们提供了对我们最近开发的改进的虚拟轨道-完全活动空间配置相互作用（IVO-CASCI）方法的进一步测试和说明，该方法旨在在不牺牲电子结构“包装”的情况下取代CIS和CASSCF方法，因为它具有更高的计算效率准确性。这里使用IVO-CASCI方法来计算氟化氢的地面，激发态，正离子和负离子势能曲线。通过使用IVO-CASCI波函数作为对HF及其离子的选定的其他有效价壳哈密顿计算的初始近似，可以包含其他动态相关性。理论，实验和HF的几种基态，激发态和离子态的一些基准计算之间的极好的一致性，进一步证明了IVO-CASCI方法是可行的，可替代的可封装多体方法，适用于地面，激发态和其他开放性小分子系统到大分子系统的壳状态。

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