量子化学讲座－量子化学的昨天、今天、明天.pptVIP

量子化学之昨天、今天、明天;目的: 从 “数学” 和 “物理” 的角度看 “化学”; 运用数学的多少是一门科学成熟程度的标志。; 我们越是进入理论性最强的境界，也许就最接近于实践的应用，这是不矛盾的. —— A. N. Whitehead 英国数学家、哲学家 （1861–1947） ……把现代化学串联成一整体的三个 重要的概念是对称性、分子轨道理论和 吸收光谱. —— M.Orchin, H.H.Jaffé ;要求: 1. 学习从理论角度思考化学问题 2. 了解化学中的数学物理概念 3. 了解常用计算化学方法 4. 了解常用的计算化学程序 ;什么是一个 “理论” 方法?;Scientific method ;与“理论、计算”有关的专业SCI杂志;理论化学（Theoretical Chemistry） Mathematical description of chemistry;“Recent years have seen an increase in the number of people doing theoretical chemistry. Many of these newcomers are part time theoreticians, who work on other aspects of chemistry as well. This increase has been facilitated by the development of computer software which is increasingly easy to use. It is now easy enough to do computational chemistry that you do not have to know what you are doing to do a computation. As a result, many people dont understand even the most basic description of how the calculation is done and are therefore successfully doing a lot of work which is, frankly, garbage.”;“Although most chemists avoid the true paper pencil type of theoretical chemistry, keep in mind that this is what many Nobel prizes have been awarded for.”;Almost every aspect of chemistry can be described in a qualitative or approximate quantitative computational scheme. Very few aspects of chemistry can be computed exactly. The biggest mistake that a computational chemists can make is to assume that any computed number is exact. A qualitative or approximate computation can give useful insight into chemistry if you understand what it tells you and what it doesnt. ;量子力学;历届颁发的量子力学和量子化学领域的诺贝尔奖 (1901-2005) 15位 Nobel Laureate;Prince Louis-Victor de Broglie ;Erwin Schr?dinger ;历届颁发的量子力学和量子化学领域的诺贝尔奖 (1901-2005) 15位 Nobel Laureate;历届颁发的量子力学和量子化学领域的诺贝尔奖 (1901-2005) 15位 Nobel Laureate;19