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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method
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Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method

机译：基于多配置时变Hartree方法的HCO共振计算

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摘要

The improved relaxation method with a complex absorbing potential (CAP) was used to compute resonance states of the formyl radical (HCO) using the Heidelberg multi-configuration time-dependent Hartree (MCTDH) program. To benchmark this approach, the same potential energy surface as was used in three other method development studies was used here. It was found that the MCTDH-based approach was able to accurately and efficiently compute 90 resonance states up to more than 1 eV above the dissociation limit. Extremely close agreement was obtained for energies and widths (lifetimes) calculated using MCTDH compared with those reported previously for three other CAP-based approaches that separately involved filter-diagonalization, a preconditioned complex-symmetric Lanczos algorithm, and a non-Hermitian real-arithmatic Lanczos method. The high accuracy achieved in this benchmark study supports the applicability of MCTDH to the study of resonances in larger systems in which increased dimensionality makes the efficiency of MCTDH advantageous.
机译：使用Heidelberg多组态时变Hartree（MCTDH）程序，使用具有复杂吸收势（CAP）的改进弛豫方法来计算甲酰基自由基（HCO）的共振态。为了对这种方法进行基准测试，此处使用了与其他三个方法开发研究中所使用的势能面相同的势能面。发现基于MCTDH的方法能够准确有效地计算90个共振状态，直至解离极限以上1 eV以上。使用MCTDH计算出的能量和宽度（寿命）与之前报道的其他三种基于CAP的方法（分别涉及滤波器对角化，预处理的对称对称Lanczos算法和非Hermitian实数）的方法相比，获得了极为接近的一致性。 Lanczos方法。在此基准研究中实现的高精度支持了MCTDH在较大系统中共振研究方面的适用性，其中较大的尺寸使MCTDH的效率具有优势。

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