Zero-point energy and tunnelling: general discussion.
Zero-point energy and tunnelling: general discussion.
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零点能量和隧道效应：一般讨论。
DOI：
10.1039/c9fd90075f
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发表时间：
2019
影响因子：
3.4
通讯作者：
Althorpe SC
中科院分区：
文献类型：
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作者：
Althorpe SC
拉兹湖Benson回应道：正如在法拉第讨论论文（DOI：10.1039/c9 fd 00077 a）中所述，我们确实使用q-TIP 4P/F势能面和相关的线性偶极矩面重复了气相计算;发现各种环状聚合物方法在近红外区域的表现同样糟糕。LSC-IVR再次是唯一的方法，以重现大致正确的量子位置和强度的拉伸弯曲和拉伸拉伸组合bands.Simone Sturniolo说：准质心分子动力学方法利用曲线坐标，以克服常规质心分子动力学的局限性。在你所举的例子中，这些是水特有的。是否有明确的途径将这种方法推广到其他系统？有没有可能建立一个程序来确定一般系统中的最佳QCMD坐标？
Raz L. Benson responded: As stated in the Faraday Discussions paper (DOI: 10.1039/c9fd00077a), we did repeat the gas-phase calculations using the q-TIP4P/F potential energy surface with the associated linear dipole moment surface; the various ringpolymer methods were found to perform just as poorly in the near-infrared region. LSC-IVR was again the only method to reproduce roughly the correct quantum positions and intensities for the stretch-bend and stretch-stretch combination bands.Simone Sturniolo said: The Quasi-Centroid Molecular Dynamics method makes use of curvilinear coordinates to obviate the limitations of regular Centroid Molecular Dynamics. These are speci c to water in the example you suggested. Is there a clear path to generalise this approach to other systems? Would it be possible to nd a procedure to identify the optimal QCMD coordinates in a general system?