Theory and quantum-chemical modeling of open-shell systems (computational chemistry) (Z02)

开壳系统的理论和量子化学建模（计算化学）（Z02）

• 批准号: 228622487
• 金额: --
• 依托单位: Mulliken Center for Theoretical Chemistry
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/228622487?language=en
• 关键词: Theory; quantum; chemical; modeling; open

Modern computational chemistry methods based on quantum mechanical as well as classical potentials are applied to various chemical problems in close collaboration with experimentalists. The geometric and electronic structures, thermodynamic, as well as spectroscopic properties (e.g., NMR, IR, UV, EPR) of open-shell molecules and their reactions are theoretically investigated. Depending on the problem, the systems are treated in isolation, in solution by continuum or explicit solvation approaches or periodically for solids. Static (minimum structure) as well as molecular dynamics based treatments will be conducted.

基于量子力学和经典势能的现代计算化学方法与实验者密切合作，被应用于各种化学问题。从理论上研究了开壳分子及其反应的几何和电子结构、热力学以及光谱性质(如核磁共振、红外光谱、紫外光谱、电子顺磁共振等)。根据问题的不同，系统可以被孤立地处理，或者通过连续或显式溶剂化方法在溶液中处理，或者对于固体被周期性地处理。将进行静态(最小结构)以及基于分子动力学的处理。