首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural and Energetic Characterization of Prebiotic Molecules: The Case Study of Formamide and Its Dimer
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Structural and Energetic Characterization of Prebiotic Molecules: The Case Study of Formamide and Its Dimer

机译:益生元分子的结构和能量表征:甲酰胺及其二聚体的案例研究

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摘要

State-of-the-art quantum-chemical computations have been employed to determine the accurate equilibrium structure of formamide and its symmetric dimer as well as the interaction energy of the latter, thus extending available reference data fox the peptide (also denoted as amide) bond and the hydrogen-bond interaction that characterizes peptides and proteins. Equilibrium geometries and electronic energies have been evaluated by means of a composite scheme based on coupled-cluster calculations, including up to triple excitations, which also accounts for extrapolation to the complete basis set limit and core-correlation effects. This approach provides molecular structures with an accuracy of 0.001-0.002 angstrom and 0.05-0.1 degrees for bond lengths and angles, respectively, and relative energies with an accuracy of about 1-2 kJ/mol.
机译:采用最新的量子化学计算来确定甲酰胺及其对称二聚体以及后者的相互作用能的准确平衡结构,从而扩展了该肽(也称为酰胺)的可用参考数据键和表征肽和蛋白质的氢键相互作用。平衡几何形状和电子能量已经通过基于耦合簇计算的复合方案进行了评估,包括多达三次激发,这也说明了对完整基集极限和铁心相关效应的外推。该方法提供的分子结构的键长和键角的准确度分别为0.001-0.002埃和0.05-0.1度,相对能量的准确度约为1-2 kJ / mol。

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