Applications of quantum chemistry: an example

1998/12/01 Elhuyar Zientzia Iturria: Elhuyar aldizkaria

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It is known that in the high atmosphere there is a thin layer of ozone that protects us from the ultraviolet radiation of the Sun.We have all heard that some substances that we emitted from the earth, like freons, can react with ozone and destroy the ozone layer.

But how do these reactions occur exactly? One way is to configure the ozone conditions in the laboratory and to carry out tests. However, with the calculation systems of quantum chemistry, these reactions can be studied in detail in the computer, theoretically without using the laboratory, to understand well the mechanism of reaction.

The molecules CF2Cl2 (freon, on the left in the computer image) and O3 (ozone in the computer image on the right) react to each other, destroying the ozone molecule. This process can be analyzed on the computer by calculating quantum chemistry.