Contributions Per Atom in MO diagram

In summary, "Contributions Per Atom" in a MO diagram refers to the amount of electron density contributed by each atom to the formation of molecular orbitals. It is calculated by summing the square of the coefficients of each atomic orbital in a particular molecular orbital, and a high value indicates a strong bond between that atom and the rest of the molecule. These values can vary significantly among different molecular orbitals and are influenced by factors such as atom size, electronegativity, bond type, and molecular geometry.
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Homework Statement


How do you find the contributions per atom for calculating the reducible parts?

For example CO3-2 has pt. grp: D3h.

From the character tables-- the first row (unshifted atoms) is: 3,0,1,3,0,1. Second row (coefficients): 1,2,3,1,2,3 Third Row (contributions per atom): ?,?,?,?,?,?

Homework Equations


The Attempt at a Solution



I know the answer is 3,0,-1,1,-2,1 but I can't find any hints as to how this was obtained. Is it from the character tables or from the symmetry operations?
 
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FAQ: Contributions Per Atom in MO diagram

1. What is the significance of "Contributions Per Atom" in a MO diagram?

"Contributions Per Atom" refers to the amount of electron density contributed by each atom in a molecule to the formation of molecular orbitals. This information can help us understand the bonding and stability of the molecule.

2. How is "Contributions Per Atom" calculated in a MO diagram?

In a MO diagram, "Contributions Per Atom" is calculated by summing the square of the coefficients of each atomic orbital in a particular molecular orbital. This value represents the proportion of electron density contributed by each atom to that particular molecular orbital.

3. What does a high "Contributions Per Atom" value indicate in a MO diagram?

A high "Contributions Per Atom" value indicates that a particular atom is contributing a significant amount of electron density to the formation of that molecular orbital. This can suggest a strong bond between that atom and the rest of the molecule.

4. How does "Contributions Per Atom" vary among different molecular orbitals?

The "Contributions Per Atom" values can vary significantly among different molecular orbitals. Some molecular orbitals may have high contributions from a particular atom, while others may have very low or even no contributions from that same atom.

5. What factors can influence the "Contributions Per Atom" values in a MO diagram?

The "Contributions Per Atom" values in a MO diagram can be influenced by various factors, such as the size and electronegativity of the atoms, the type of bond (sigma or pi), and the overall molecular geometry. These factors can affect the distribution of electron density and therefore impact the contributions of each atom to the molecular orbitals.

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