Abstract

The article presents the first consideration of virtual vibrational spectrometry of big molecules as a branch of the overall digitalization. The concept ability is illustrated by the example of fullerene C₆₀. Connected in a single chain, digital twins, virtual devices and IT products related to the molecule and its isomers significantly enrich standard pool of molecular spectroscopic knowledge. Currently, the approach removes the problem of the C₆₀ ‘silent’ vibrational modes providing a convincing interpretation of the fine structure of vibrational spectra and makes it possible to resolve the issue of the isolation of the only structure from numerous C₆₀ isomers in practice. The practical implementation of the concept is provided by a virtual vibrational spectrometer HF Spectrodin exploiting semi-empirical Hartree–Fock approximation.

摘要

本文首次提出了大分子虚拟振动光谱作为整体数字化分支的考虑。以富勒烯C ₆₀为例说明了概念能力。与分子及其异构体相关的数字孪生、虚拟设备和 IT 产品以单链方式连接，极大地丰富了分子光谱知识的标准库。目前，该方法消除了 C ₆₀ “无声”振动模式的问题，为振动光谱的精细结构提供了令人信服的解释，并使解决从众多 C _{60 中}分离出唯一结构的问题成为可能。实践中的异构体。该概念的实际实施由利用半经验 Hartree-Fock 近似的虚拟振动光谱仪 HF Spectrodin 提供。