Energy Level Diagram

Select the format in which molecular structures are to be shown:

Format currently selected:   HTML5.0_JSmol

Molecular Orbitals for N2

Jmol models of calculated wavefunctions

To view a model, click on a molecular orbital in the energy level correlation diagram shown

Mouse Control of Models

Left mouse drag to rotate; Shift Left drag up or down to resize; Shift Right drag or Shift Left drag horizontally to z-rotate;
Right click for menu



The Molecule

MOs and Natural Atomic Orbitals (NAOs)

Table of Coefficients and of % of each NAO used, for each σ–MO
NAO: Atom 1 Atom 2
N2s N2pz N2s N2pz
MO coeff.% used coeff.% used coeff.% used coeff.% used
σN(2s)N(2s) 0.581534 -0.380614 0.581534 0.380614
σ*N(2s)N(2s) 0.549130 0.438019 -0.549130 0.438019
σN(2p)N(2p) 0.388515 0.582034 0.388515 -0.582034
σ*N(2p)N(2p) 0.24766 -0.26057 -0.24766 -0.26057

Orthogonality of MOs

The σ System and sp Mixing

These notes may be displayed with or without an explanation of the values of the LCAO coefficients shown in the Table of Coefficients.
Explanation of coefficients:  

Explanation is currently off
Table of Relative Contributions of Overlaps to Bonding
MO Overlapping AOs Overlap integral S Contribution c1c2S Total for MO
Atom 1Atom 2
σN(2s)N(2s) N2s N2s 0.4795 0.1621
σN(2s)N(2s) N2s N2pz 0.5075 0.1123
σN(2s)N(2s) N2pz N2s -0.5075 0.1123
σN(2s)N(2s) N2pz N2pz -0.1797 0.0260 0.4127
σ*N(2s)N(2s) N2s N2s 0.4795 -0.1446
σ*N(2s)N(2s) N2s N2pz 0.5075 0.1221
σ*N(2s)N(2s) N2pz N2s -0.5075 0.1221
σ*N(2s)N(2s) N2pz N2pz -0.1797 -0.0345 0.0651
σN(2p)N(2p) N2s N2s 0.4795 0.0724
σN(2p)N(2p) N2s N2pz 0.5075 -0.1147
σN(2p)N(2p) N2pz N2s -0.5075 -0.1147
σN(2p)N(2p) N2pz N2pz -0.1797 0.0609 -0.0961

π Bonding

Contour plots of σ overlapping 2pz orbitals