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量子化学,是用量子力学的原理,通过求解“波动方程”,得到原子及分子中电子的运动、核的运动以及它们的相互作用的微观图象,用以阐明各种谱图(光谱、波谱及电子能谱等),总结基元反应的规律,预测分子的稳定性和反应活性。虽然,波动方程的严格求解,只对最简单的二体问题(类氢原子)可行,但对结构复杂的分子,采用近似方法,仍然可能得到足够精确的结果。这方面的发展是很快的,特别是六十年代以来,快速计算技术的普及应用起了重要推动作用。
Quantum chemistry is based on the principle of quantum mechanics. By solving the “wave equation”, we get the micro images of the movement of electrons and the movement of the nuclei and their interactions in atoms and molecules to elucidate the various spectra (spectra, spectra And electron spectroscopy, etc.), summarizes the law of elementary reactions, predict the stability and reactivity of the molecule. Although the strict solution to the wave equation is only feasible for the simplest two-body problem (hydrogen-like atoms), it is still possible to get accurate enough results for approxi- mately complex molecules. The development in this area is very fast. Especially since the 1960s, the popularization and application of fast computing technology has played an important role in promoting.