Calculating the energy for the singlet and triplet states of a carbon atom
All calculations were carried out using the B3LYP/6-311++G(d,p) method. The Gaussian software Windows version is used. Hund's rule is verified. Courtesy of Melissa Countryman.
Hund's rule states that when multiple electrons occupy degenerate atomic orbitals, the atomic energy is minimized when the total spin of these electrons are maximized. This is because two electrons with the same spin cannot appear in the same position (quantum effect) and thus have smaller repulsion between each other than two electrons with opposite spins.
Видео Calculating the energy for the singlet and triplet states of a carbon atom канала Physical Chemistry (PChem)
Hund's rule states that when multiple electrons occupy degenerate atomic orbitals, the atomic energy is minimized when the total spin of these electrons are maximized. This is because two electrons with the same spin cannot appear in the same position (quantum effect) and thus have smaller repulsion between each other than two electrons with opposite spins.
Видео Calculating the energy for the singlet and triplet states of a carbon atom канала Physical Chemistry (PChem)
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