Subject: Re(About symmetry and electronic occupancy)

From: [email-masked] (Akinori MURAKAMI)
Date: Sun, 24 Apr 94 16:26:52 +0900

KWK writes
     Suppose for a diatomic molecules with three unpair electrons in s,p
and d (s=sigma, p=pi, d=delta ) molecular orbital with two electron
up-spin and one down-spin. The 2-PI and 2-DELTA states can arise from
these electron occunpancy, if I know which orbital the down-spin
electron in, can I tell whether it is a 2-PI or 2-DELTA state. 
For example
s p d (orbitals)   (u: up-spin, d:down-spin)
u u d   =>  2-PI?
d u u   =>  2-DELTA?

What is the electronic configuration for 2-PI for such case?

Your question luck information.
And we can not describe three open shell state by one slater
determinant except high spin state.
Althogh sz of up, up, down is 1/2 but it is not correct s**2 function.
Doublet spin functions are
	(1/sqrt(2))(|uud|-|udu|)
	(1/sqrt(6))(|uud|+|udu|-2|duu|)

An also the orbitals are doubly degenerate except sigma orbital 
in linear molecule.

For electronic configuration, we specify
sigma*1, pi*1, delta*1, 

For configuration state function, 
we have to specify pi+,pi-,delta+,delta-

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