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Chapter 3 Orbitals and Valence Bond Theory

Chapter 3 Orbitals and Valence Bond Theory - Chapter 3...

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1 Chapter 3 Orbitals and Valence Bond Theory 3.2 Atomic orbitals (AO) The shapes of AOs s--sphere (positive phase sign) p x , p y , p z --two lobes (one with a positive phase sign, and another with a negative phase sign) The energy of atomic orbitals 1s < 2s < 2p x ,p y ,p z < 3s < 3p x ,p y ,p z (degenerate orbitals, C ) + + _
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2 How to fill electrons into AOs 3 principles: i. The Aufbau principle ( . u ): Orbitals with lowest energy are filled first. ii. The Pauli exclusion principle ( . u ) A maximum of 2es can be placed into each orbital and the spins of the two es must be paired. iii. Hund’s rule ( C ): For degenerate orbitals, one e should be filled to each orbital with their spins unpaired, until each orbital has one e, then the left es can be filled to each degenerated orbital in a way of spin paired with ( )
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3 e.g. C (6e) O (8e) S (16e) 2p 2s 1s 2p 2s 1s 3p 3s 2p 2s 1s
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4 3.3 Molecular orbitals The formation of molecular orbitals (MO) bonding MO : 2AOs of the same phase sign overlap with each other.
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