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Extra exercise 8: Atomic charges in HF

This is the MO diagram of HF. The degenerate orbitals are 2pxF and 2pyF of F. (The molecular axis is parallel to the z axis.) The other orbitals are linear combinations of 1sH, 1sF, 2sF, and 2pzF. You can assume that the overlaps of these orbitals are all zero. A calculation yields

j1
=   0.010*1sH +0.990*1sF +0.140*2sF -0.002*2pzF
j2
=   0.365*1sH -0.133*1sF +0.918*2sF -0.084*2pzF
j3
= -0.544*1sH -0.034*1sF +0.284*2sF +0.789*2pzF
j4
=   0.755*1sH +0.028*1sF -0.240*2sF +0.609*2pzF
What are the partial charges of H and F in HF?

Last updated: Saturday, May 18, 2002
© Dr. A.P.J. Jansen