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首页> 外文期刊>The Journal of Chemical Physics >Dimension of discrete variable representation for mixed quantum/classical computation of three lowest vibrational states of OH stretching in liquid
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Dimension of discrete variable representation for mixed quantum/classical computation of three lowest vibrational states of OH stretching in liquid

机译：用于混合量子/纯度液中伸展三个最低振动状态的混合量子/经典计算的尺寸

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摘要

Three low-lying vibrational states of molecular systems are responsible for the signals of linear and third-order nonlinear vibrational spectroscopies. Theoretical studies based on mixed quantum/classical calculations provide a powerful way to analyze those experiments. A statistically meaningful result can be obtained from the calculations by solving the vibrational Schrodinger equation over many numbers of molecular configurations. The discrete variable representation (DVR) method is a useful technique to calculate vibrational eigenstates subject to an arbitrary anharmonic potential surface. Considering the large number of molecular configurations over which the DVR calculations are repeated, the calculations are desired to be optimized in balance between the cost and accuracy. We determine a dimension of the DVR method which appears to be optimum for the calculations of the three states of molecular vibrations with anharmonic strengths often found in realistic molecular systems. We apply the numerical technique to calculate the local OH stretching frequencies of liquid water, which are well known to be widely distributed due to the inhomogeneity in molecular configuration, and found that the frequencies of the 0-1 and 1-2 transitions are highly correlated. An empirical relation between the two frequencies is suggested and compared with the experimental data of nonlinear IR spectroscopies. Published by AIP Publishing.
机译：三种低位振动状态的分子系统负责线性和三阶非线性振动谱的信号。基于混合量子/经典计算的理论研究提供了一种强大的方式来分析这些实验。通过在许多数量的分子配置上求解振动的施罗德格方程，可以从计算中获得统计学上有意义的结果。离散可变表示（DVR）方法是计算经受任意无谐波潜在表面的振动特征的有用技术。考虑到重复DVR计算的大量分子配置，期望在成本和准确性之间平衡进行计算。我们确定DVR方法的尺寸，其似乎是最佳的，用于在现实分子系统中常见的厌氧强度的分子振动的计算。我们应用数值技术来计算液态水的局部OH拉伸频率，众所周知是由于分子配置的不均匀性而广泛分布，发现0-1和1-2转变的频率高度相关。提出了两种频率与非线性IR光谱的实验数据的经验关系。通过AIP发布发布。

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