Harnessing the Power of Curvilinear Internal Coordinates: from Molecular Structure Prediction to Vibrational Spectroscopy
Theoretical Chemistry Accounts(2023)
摘要
Different standard VPT2 codes employ Cartesian coordinates for the computation of rotational and vibrational spectroscopic parameters. However, curvilinear internal coordinates offer a number of advantages provided that a general non-redundant set of coordinates can be built and employed in an unsupervised workflow. In the present paper I summarize the main results and perspectives of a general engine employing curvilinear internal coordinates and perturbation theory for the computation of rotational and vibrational spectroscopic parameters of large molecules beyond the conventional rigid rotor/harmonic oscillator model. Some examples concerning biomolecule building blocks are discussed in some detail in order to better analyze the performance of the proposed strategy.
更多查看译文
关键词
Internal coordinates,Anharmonicity,Semi-experimental,Computational spectroscopy
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要