The prediction and interpretation of structural properties are the starting points for a deep understanding of thermochemistry, kinetics, and spectroscopic signatures of molecular systems. To give an example, detailed knowledge of the conformational behavior of the main building blocks of biomolecules in the gas phase (i.e., without the perturbing effect of the environment) is a mandatory prerequisite toward the understanding of the role played by different interactions in determining the biological activity in terms of structure–activity relationships. The first step to take is an unambiguous definition of molecular structure. We address the so-called Born–Oppenheimer equilibrium structure, which is defined in a rigorous manner and isotopically independent, and the target accuracy. For the latter, we aim at so-called “spectroscopic” accuracy, which implies uncertainties of a few milliangstroms for bond lengths and smaller than a tenth of degree for angles.

中文翻译：

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借助光谱学和量子化学在分子系统海洋中进行精确结构的潜水

结构特性的预测和解释是深入了解分子系统的热化学，动力学和光谱学特征的起点。举个例子，详细了解气相中主要生物分子的构象行为（即没有环境的干扰作用）是理解由不同相互作用在确定分子中所起的作用的强制性先决条件。从结构-活性关系的角度讲生物活性。第一步是明确定义分子结构。我们解决了所谓的Born–Oppenheimer平衡结构，该结构以严格的方式定义且在同位素上独立，并且具有目标精度。对于后者，我们的目标是所谓的“光谱”精度，