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(一)引言量子力学在化学上的应用,使近代化学鍵理論获得了可靠的基础。但量子力学計算十分复杂。迄今为止,只有个别的最簡单的結构可以用薛定諤(?)方程求解,因此,人们創造了若干近似計算方法。其应用范圍稍广?杂谏晕⒏丛拥穆勵},往往仍因記算上的困难而不能应用。因此量子化学远不能满足突驗化学家的要求。為此,若干量子化学家遂企图由量子力学的近似計算方法出发,参照化学的实际經驗資料,总結出若干定性的規律,以指导实驗化学的发展,共振論就是这一企图的产物。共振論創始人鲍林(Pauling)曾把共振概念看成是“量子力学的根本原則之一”,并用波函数的綫性組合来給共振下定义。但是,自从1950年苏联化学家批判共振論以来,許多科学家对共振論的量子力学基础发生了怀疑,从而怀疑共振論的科学价值。本文拟就这一問题进行討論。
(A) Introduction The application of quantum mechanics in chemistry, the modern chemical bond theory obtained a reliable foundation. But quantum mechanics calculations are complicated. To date, only a few of the simplest structures can be solved using the Schrödinger equation, and as a result, a number of approximate calculations have been created. Its scope of application is slightly wider? miscellaneous remonstrance halo halo Cong Mu Li}, often still due to the calculation of the difficulties can not be applied. Therefore, quantum chemistry can not meet the requirements of the experimenter. To this end, a number of quantum chemists attempted to start from the approximate calculation of quantum mechanics, chemical reference to the actual experience of information, summed up a number of qualitative laws to guide the development of experimental chemistry, resonance theory is the product of this attempt. The founder of resonance theory Pauling once considered the concept of resonance as “one of the fundamental principles of quantum mechanics” and defined the resonance by a linear combination of wave functions. However, since the Soviet chemists criticized the theory of resonance in 1950, many scientists doubt the basis of quantum mechanics of resonance theory and thus doubt the scientific value of resonance theory. This article intends to discuss this issue.