In 1926, the Austrian physicist Erwin Schrödinger (1887-1961) made a fundamental mathematical discovery that had a profound impact on the study of the molecular world (in 1933, Schrödinger was awarded with the Nobel prize in Physics just 7 years later his breakthrough discovery). He discovered that a state of a quantum system composed by particles (such as electrons and nucleons) can be described by postulating the existence of a function of the particle coordinates and time, called state function or wave function (, psi function). This function are solution of a wave equation: the so-called the Schrödinger equation (SE). Although the SE equation can be solved analytically only for relatively simple cases, the development of computer and numerical methods has made possible the application of SE to study complex molecular.

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