DENSITY FUNCTIONAL THEORY FOR LARGE MOLECULES

密度泛函理论的新概念和新技术 物质的电子结构将被应用于各种问题 在结构和反应性的分子的中等复杂性。 的 使用的概念将包括最近验证的概念， 电负性、硬度和反应性指数。 计算方法 就业将是常规。 所处理的问题将包括，只要是 可能的，分子构象和分子振动，优先 不同位点的反应性，电子转移过程的速率， 化学吸附和催化。 将尝试开发一种简单的 化学键合的相干密度泛函理论和密度 动态化学反应的泛函理论 结果将 与生物学相关，因为对分子的理解增加， 对提高生物分子水平的理解至关重要 流程.

Recently developed techniques and concepts of the density functional theory of the electronic structure of matter will be applied to various problems in the structure and reactivity of molecules of moderate complexity. The concepts used will include the recently validated concepts of electronegativity, hardness, and reactivity index. Computational methods employed will be routine. Problems treated will include, in so far as is possible, molecular conformation and molecular vibration, preferential reactivity of different sites, rates of electron transferes processes, chemisorption and catalysis. Attempts will be made to develop a simple coherent density functional theory of chemical binding and a density functional theory of dynamical chemical reaction. The results will be relevant for biology because increased understanding of molecules is essential for increased molecular-level understanding of biological processes.