How do I calculate where the nodal planes are on any given molecular orbital?

1 Answer
Jan 10, 2018

No one can do that by hand...


Instead, you should stick to predicting or identifying them qualitatively. A nodal plane forms when two lobes of opposite phases try to overlap.

An example is water, which we place on the #xz# plane (#z# vertical), with the #y# axis coming towards us:

http://www.brynmawr.edu/

Example analyses:

  • The #1b_1# bonding molecular orbital (#Psi_2#) looks like lungs. There is a vertical nodal plane, perpendicular to the screen.

This formed from the diagonal overlap of the #2p_x# orbital of #"O"# (which has two lobes opposite in phase to each other already) and the #1s# orbitals of each #"H"#. The #1s# orbital of each #"H"# is opposite in phase to the other.

  • The #3a_1# bonding molecular orbital (#Psi_3#) looks like two loaves of bread stacked on top. There is a horizontal nodal plane, perpendicular to the screen.

This formed from the sideways overlap of the #2p_z# orbital with the #1s# orbitals from each #"H"#. Each #"H"# has the #1s# orbital in phase with the other.