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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Efficient Quantum Mechanical Calculations of Mode-Specific Tunneling Splittings upon Fundamental Excitation in the Dimer of Formic Acid
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Efficient Quantum Mechanical Calculations of Mode-Specific Tunneling Splittings upon Fundamental Excitation in the Dimer of Formic Acid

机译：甲酸二聚体基波激发基本型隧道分裂的高效量子力学计算

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摘要

The formic acid dimer (FAD) is an important benchmark system for understanding the double hydrogen transfer process. Most recently, Zhang et al. measured a few tunneling splittings upon fundamental excitation of FAD precisely (Zhang, Y. et al. J. Chem. Phys. 2017, 146, 244306); however, relevant theoretical studies are very limited. Here, we present a multidimensional quantum dynamics study on mode-specific tunneling splittings upon fundamental excitation in FAD with an efficient theoretical scheme developed by our group in which the process-oriented basis function customization strategy is combined with the preconditioned inexact spectral transform method. Various mode-specific tunneling splittings upon fundamental excitation are systematically calculated, and interesting mode-specific excitation effects on tunneling rate are identified. In particular, the calculated tunneling splittings for the nu(22) and nu(21) states are in good agreement with experiment, and the remarkable mode-specific suppression effects upon excitation should result from that the antisymmetric vibrational modes hinder the concerted double H-transfer. The present work is helpful to acquire a better understanding of the mode-specific excitation effects on tunneling processes.
机译：甲酸二聚体（FAD）是理解双氢转移过程的重要基准系统。最近，张等人。测量了几种隧道分裂，精确（Zhang，Y.等人J.Chem. Phys.Poly.2017,146,24306）;然而，相关的理论研究非常有限。在这里，我们对模型型隧道分裂的多维量子动态研究，通过我们的小组开发的高效理论方案，其中面向过程的基本函数定制策略与预处理不精确的光谱变换方法相结合。系统地计算了各种模式特定的隧道分裂，并识别了对隧道速率的有趣模式的励磁效果。特别地，Nu（22）和Nu（21）州的计算的隧道分裂与实验一致，并且对励磁的显着模式抑制效应应该是由于反对二手振动模式阻碍了协调双重H-转移。目前的工作有助于获得更好地了解对隧道过程的特定模式的励磁效果。

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