液体二氯甲烷分子动力学的计算机模拟

M.W. Evans, M. Ferrario
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引用次数: 8

摘要

用分子间势的两种模型模拟了CH2Cl2在液态下的分子动力学。这些包括3 × 3和5 × 5原子-原子模拟,在原子位置有或没有分数电荷。各种热力学和光谱结果表明,5 × 5势更准确。加电荷的效果显著但不明显。例如,在尝试加入电荷-电荷电动力学之后,模拟的远红外光谱看起来比真实光谱更接近15%。然而,很明显,为了匹配远红外结果,需要更好地表示CH2Cl2的分子间对电势,这可能可以通过在足够的温度范围内测量CH2Cl2的第二介电态来获得。需要一个协调的实验努力来测试目前可用于不对称顶部CH2Cl2的大范围模拟光谱。
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Computer simulation of the molecular dynamics of liquid dichloro methane

The molecular dynamics of CH2Cl2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a 3 × 3 and 5 × 5 atom-atom simulation with or without fractional charges at the atomic sites. A variety of thermodynamical and spectroscopic results show that the 5 × 5 potential is the more accurate. The effect of adding charges is significant but not pronounced. For example the simulated far infra-red spectrum looks 15% more like the real thing after an attempt has been made to include charge-charge electrodynamics. It is clear, however, that a better representation of the intermolecular pair potential of CH2Cl2 is needed to match the far infra-red results, and this can probably be obtained by measurements of the second dielectric virial of CH2Cl2 over a sufficient temperature range. A coordinated experimental effort is needed to test the wide-range of simulated spectra now available for the asymmetric top CH2Cl2.

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