Calculation of rovibrational line intensities within vibrational configuration interaction (VCI) theory

振动构型相互作用 (VCI) 理论中的振动线强度计算

• 批准号: 323318492
• 负责人: Professor Dr. Guntram Rauhut
• 金额: --
• 依托单位: Institut für Theoretische Chemie (ITheoC)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/323318492?language=en
• 关键词: Calculation; rovibrational; line; intensities; within

Due to the discovery of exoplanets astrochemistry moved into the awareness of the public and thus spectroscopic investigations on small molecules experienced a renaissance within the last decade. These studies are accompanied by quantum chemical simulations, which provide substantial insight into the physics of these systems and which allow to analyze the rather complex spectra. Within the previous project a new ab initio program for an automated calculation of rovibrational infrared and Raman spectra based on VSCF/VCI theory and the Watson Hamiltonian has been developed, which allows for the accurate calculation of rovibrational spectra in an almost black-box type fashion. However, this program has not yet fully been optimized with respect to automatization and efficiency and lacks some desirable features as for example the calculation of hot bands. These topics and the investigation of challenging molecules are subject of this renewal proposal.

由于系外行星的发现，天体化学进入了公众的意识，因此小分子的光谱研究在过去十年中经历了复兴。这些研究伴随着量子化学模拟，这为这些系统的物理学提供了实质性的见解，并允许分析相当复杂的光谱。在以前的项目中，一个新的从头算程序的基础上的VSCF/VCI理论和沃森哈密顿的自动计算的振转红外和拉曼光谱已经开发，这使得准确计算的振转光谱在一个几乎黑箱类型的时尚。然而，该程序在自动化和效率方面还没有完全优化，并且缺乏一些理想的功能，例如热带的计算。这些主题和具有挑战性的分子的研究是本次更新提案的主题。