Computational determination of accurate bond energies of dispersion-dominated systems in the gas phase

气相色散主导系统的精确键能的计算确定

• 批准号: 271356833
• 负责人: Professor Dr. Willem M. Klopper
• 金额: --
• 依托单位: Abteilung für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2015
• 资助国家: 德国
• 起止时间: 2014-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/271356833?language=en
• 关键词: Computational; determination; accurate; bond; energies

The primary aim of the project is the accurate determination of ground- and excited-state dissociation energies (D0) and electronic binding energies (De) of dispersion-dominated complexes of (hetero-)aromatic molecules (denoted M) with dispersively bound solvents (denoted S) using computational methods. Examples are complexes of M = carbazole, 1-naphthol with S = Ne−Xe, N2, CO. Accurate experimental data are available from stimulated-emission pumping/resonant two-photon ionization (SEP/R2PI) spectroscopy. Computationally, a combination of (dispersion-corrected) density-functional theory and high-level coupled-cluster methods will be applied, which include explicitly-correlated wave functions in order to converge quickly to the limit of a complete basis-set expansion. The established De and D0 values will serve as benchmarks for the development of novel computational methods including explicitly-correlated symmetry-adapted perturbation theory and Green's function-based methods. It is expected that the combined experimental/theoretical benchmarks as well as the new computational methods will be useful for other projects of the Priority Programme.

该项目的主要目的是使用计算方法精确测定（杂）芳族分子（表示为M）与分散结合溶剂（表示为S）的分散主导复合物的基态和激发态解离能（D 0）和电子结合能（De）。例子是M =咔唑，1-萘酚与S = Ne− H2O，N2，CO的配合物。精确的实验数据可以从受激发射泵浦/共振双光子电离（SEP/R2 PI）光谱中获得。在计算上，将应用（色散校正）密度泛函理论和高级耦合簇方法的组合，其中包括显式相关波函数，以便快速收敛到完整基组扩展的极限。所建立的De和D 0值将作为开发新的计算方法的基准，包括显式相关的自适应微扰理论和基于绿色函数的方法。预计实验/理论结合的基准以及新的计算方法将对优先计划的其他项目有用。