量子化学计算在超卤素领域的应用

Application of Quantum Chemistry Calculation in the Field of Chemistry and Chemical Engineering

在过去的几十年中,随着计算机硬件和软件的飞速发展,计算化学已成为化学学科的重要分支。它主要通过量子化学方法,分子力学方法和分子动力学模拟解决与化学有关的问题。作为化学的重要分支,理论和计算化学正在使化学发生革命性的变化。目前,计算化学已广泛应用于化学和相关学科的各个领域,并迅速成为定量预测分子的结构,性质和反应性能的有力工具。当今的理论和计算化学与材料,生物学,能源,信息和环境保护特别相关。如今,国内外大多数科研机构和大专院校都已经或已经涉足这一领域,每年在世界范围内发表的论文以万计,并且逐年增长。早期,理论和计算化学只是起到纯粹的解释作用,现在逐步过渡到解释、指导和预测。通过理论与计算化学,颠覆了人们对化学的认识,它不再是一门纯粹的实验科学。

In the past few decades,with the rapid development of computer hardware and software,computational chemistry has become an important branch of chemistry.It mainly solves chemistry-related problems through quantum chemistry methods,molecular mechanics methods and molecular dynamics simulation.As an important branch of chemistry,theoretical and computational chemistry are revolutionizing chemistry.At present,computational chemistry has been widely used in various fields of chemistry and related disciplines,and has quickly become a powerful tool for quantitatively predicting the structure,properties and reaction performance of molecules.Today's theoretical and computational chemistry is particularly relevant to materials,biology,energy,information and environmental protection.Nowadays,most scientific research institutions and colleges and universities at home and abroad have already set foot in this field,and tens of thousands of papers are published worldwide every year,and it is increasing year by year.In the early days,theoretical and computational chemistry only played a purely explanatory role,but now it gradually transitions to explanation,guidance,and prediction.Through theoretical and computational chemistry,people's understanding of chemistry has been subverted,and it is no longer a purely experimental science.