利用曲线内坐标的力量:从分子结构预测到振动光谱学

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-11-29 DOI:10.1007/s00214-023-03069-7

Marco Mendolicchio

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引用次数: 0

摘要

不同的标准VPT2代码采用笛卡尔坐标计算旋转和振动光谱参数。然而，如果可以在无监督的工作流中构建和使用一般的非冗余坐标集，则曲线内部坐标提供了许多优点。本文总结了利用曲线内坐标和摄动理论计算大分子旋转和振动光谱参数的通用发动机的主要结果和前景，超越了传统的刚性转子/谐振子模型。为了更好地分析所提出的策略的性能，详细讨论了一些关于生物分子构建块的例子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy

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Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy

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.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.