Ground-state configuration, water molecule

Write down the electronic configurations for the ground states of the molecules water, carbon dioxide, formaldehyde, ethene, benzene, and the nitrogen dioxide radical. The occupied MO s shall be given using the full point group symmetry of the molecule. 

As the second example of a triatomic molecule, we shall consider the bonding in the water molecule. Water in its ground state has an angular configuration in which the H—O—H angle is about 105°. 

H-keto G in liquid water A ground state simulation of 9H-keto G embedded in 60 H20 molecules in a periodic setup at 300 K has been performed from which six configurations have been randomly selected as input for 6 nonadiabatic surface hopping trajectory calculations starting in the S1 excited state. Comparison with the simulations in the gas phase (see Section 10.3.3.2.1) permits analysis of the effects of the water solvent on the mechanism of radiationless decay. 

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