化学这门科学,过去曾被认为是一种实验科学。先从实验得到结果,然后提出理论。最近二十年来,特别由于高速电子计算机的使用,理论化学蓬勃发展,正在改变先实验后理论的传统局面,而理论性的量子化学(Quantum Chemistry)就在这个时候成为对化学来说具有普遍意义的学科。那么量子化学究竟是什么呢?大概可以分两方面来说明。一、量子化学是一门新的基础科学量子(单数Quantum,复数Quanta)是某些物理量不能连续而只能以整数倍发生变化的最小单位。量子力学(Quantum Mechanics)是研究这些微观粒 The science of chemistry was once considered an experimental science. The first experiment results, and then put forward the theory. In the last two decades, the rapid development of theoretical chemistry, especially due to the use of high-speed electronic computers, is changing the traditional post-experimental theory and theoretical Quantum Chemistry at this time has become universal for chemistry Discipline. So what is quantum chemistry? Probably can be divided into two aspects. First, quantum chemistry is a new basic science Quantum (Quantum Quantum, complex Quanta) is the smallest unit of physical quantities can not be continuous but only in integer multiples of change. Quantum Mechanics is the study of these microscopic grains