局域振动模式

力常数是分子力学（MM）计算中最重要的参数之一，通常从分子振动谱的实验值或理论值获得，由于分子振动模式一般是离域的，无法与MM的化学键、键角、二面角等内坐标相对应，需要引入各种近似，但是这会导致很多问题。我们通过严格的理论力学和矩阵代数方法证明“局域”力常数存在的唯一性，并开发相应的计算程序LModeA。学术用户可免费申请：https://sites.smu.edu/dedman/catco/

UniMoVib和LModeA程序的工作流程图

发表的部分论文如下：

[1] W. Zou, R. Kalescky, E. Kraka, and D. Cremer, Relating Normal Vibrational Modes to Local Vibrational Modes with the help of an Adiabatic Connection Scheme, J. Chem. Phys. 137, 084114 (2012).

[2] W. Zou, T. Sexton, E. Kraka, M. Freindorf, and D. Cremer, A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach, J. Chem. Theory Comput. 12 (2), 650-663 (2016).

[3] W. Zou, Y. Tao, M. Freindorf, and E. Kraka, Local vibrational force constants - from the assessment of empirical force constants to the description of bonding in large systems, Chem. Phys. Lett. 748, 137337 (2020).

[4] E. Kraka, W. Zou, and Y. Tao, Decoding Chemical Information from Vibrational Spectroscopy Data - Local Vibrational Mode Theory, WIREs Comput. Mol. Sci. 10, e1480 (2020).