CHM 401

 

MO Diagrams for Heteronuclear Diatomic Molecules

 

HF

Basis functions: H 1s; F 2s, 2p

Energy of basis functions : 1s Z = 1, F, Z* >1 therefore 2s, 2p lower in energy

BO = 1 σ bond more centered on F so electron density is favors this atom

This is consistent with our ideas about electronegativity

CO

basis, 2s, 2p on each atom; O orbitals a little bit lower

BO = 3 lone pair on C accounts for Lewis basicity

2nb:

1π*