Energy Level Diagram

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Molecular Orbitals for CO

Jmol models of wavefunctions calculated at the RMPW1PW91/6–311g(2df) level

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Notes

Usage

The Molecule

Polarisation

MOs and Natural Atomic Orbitals (NAOs)

Table of Coefficients and of % of each NAO used, for each σ–MO
NAO: C2s C2pz O2s O2pz
MO coeff.% used coeff.% used coeff.% used coeff.% used
σC(2s)O(2s) 0.375314 0.335911 0.793363 -0.29579
σ*C(2s)O(2s) -0.338311 0.00280 0.470922 0.803164
σC(2p)O(2p) 0.745956 -0.582534 0.01130 0.30689
σ*C(2p)O(2p) -0.24236 -0.413017 0.17553 -0.11201

sp Mixing

Table of Relative Contributions of Overlaps to Bonding
MO Overlapping AOs Overlap integral S Contribution c1c2S Total for MO
σC(2s)O(2s) C2s O2s 0.4522 0.1346
σC(2s)O(2s) C2s O2pz -0.4268 0.0474
σC(2s)O(2s) C2pz O2s 0.5298 0.1412
σC(2s)O(2s) C2pz O2pz -0.2131 0.0212 0.3444
σ*C(2s)O(2s) C2s O2s 0.4522 -0.0720
σ*C(2s)O(2s) C2s O2pz -0.4268 0.1160
σ*C(2s)O(2s) C2pz O2s 0.5298 0.0007
σ*C(2s)O(2s) C2pz O2pz -0.2131 -0.0005 0.0442
σC(2p)O(2p) C2s O2s 0.4522 0.0038
σC(2p)O(2p) C2s O2pz -0.4268 -0.0977
σC(2p)O(2p) C2pz O2s 0.5298 -0.0035
σC(2p)O(2p) C2pz O2pz -0.2131 0.0381 -0.0593

HOMO and LUMOs