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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 new grid-based method for the direct computation of excited molecular vibrational states: test application to formaldehyde
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A new grid-based method for the direct computation of excited molecular vibrational states: test application to formaldehyde

机译：直接计算激发分子振动态的基于网格的新方法：甲醛的测试应用

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摘要

A new method is presented for the direct computation of excited vibrational energy levels of molecules. The method combines the advantages of grid-based approaches to molecular dynamics problems with those of the Davidson diag-onalization technique, which has found widespread usage in molecular electronic structure theory, It permits the direct computation of a prespeeiflcd vibrational state without the need to compute all lower lying levels. The wavefunctians used in the present test applications are extremely accurate and are the vibrational analogues of "full configuration interaction (CI)" wavefunctions in electronic structure theory, The method is applicable to large problems in that it requires the storage of only a few vectors, between six and eleven in the examples given, and no large matrices need to be retained. Theftheory of th? new method is presented, first for the case of a single degree of vibrational freedom and then for the general case, Test results are given both for a diatomic model system and for a realistic ab initio potential energy surface computed for the formaldehyde molecule. The method is expected to provide a starting point for the development of future techniques for computing highly accurate vibrational wavefunctions for much larger molecules. As with all grid-based methods, no matrix, elements of the potcntiul need to be evaluated. The value of the potential is required only m the grid points of the multidimensional grid in coordinate space.
机译：提出了一种直接计算分子激发振动能级的新方法。该方法结合了基于网格的方法解决分子动力学问题的优势，并结合了戴维森（Davidson）诊断技术，在分子电子结构理论中得到了广泛的应用，它允许直接计算预振动状态而无需计算所有较低的卧位。当前测试应用中使用的波动函数非常精确，并且是电子结构理论中“完全配置相互作用（CI）”波动函数的振动类似物。该方法适用于较大的问题，因为它只需要存储几个矢量，在给出的示例中，介于6到11之间，并且无需保留较大的矩阵。的理论？提出了一种新方法，首先针对单一振动自由度的情况，然后针对一般情况，给出了针对双原子模型系统和针对甲醛分子计算的实际从头算势能面的测试结果。预期该方法将为未来技术的发展提供起点，该技术用于为更大的分子计算高精度的振动波函数。与所有基于网格的方法一样，无需评估矩阵，电位元素。仅在坐标空间中的多维网格的网格点中才需要电位值。

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