Subject: Group theory (summary)

From: Xavier ASSFELD <[email-masked]>
Date: Mon, 29 Oct 2001 14:50:09 +0100

Many thanks to :

Ioan Silaghi-Dumitrescu (Ioan Silaghi-Dumitrescu <[email-masked]>)
Gordon A. Gallup ([email-masked])
Christoph van Wullen (Christoph van Wullen
<[email-masked]>)

for their helpful answers.

In addition to their answers, I found the following ref :

X.-F. Zhou and P. Pulay, J. Comp. Chem. 10(7), 1989, 935-938

Here follows their answers :

#1
...it must be a quartet and eight doublets. From the higher symmetric
rotation group (3 p-Elektrons give a quartet-s, doublet-p, doublet-d,
we know that the quartet is totally symmetric. the doublet-p should give
doublet-t2 in Td symmetry, and doublet-d should factorize in
doublet-e and doublet-t2.
So, from my qualitative thoughts, a t2^3 configuration should give
1* singlet-a1
1* doublet-e
2* doublet-t2

However, with a decent group multiplication table this can probably
derived more quickly and nicer....

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#2
Dear Prof Assfeld:

   I have two papers on this subject, J. Chem. Phys. _45_, 2304 (1966)
and
Intern. J. Quantum Chem. _8_, 267 (1974) looking at this problem from
different viewpoints.

The CRUNCH program suite, available for downloading at

http://phy-ggallup.unl.edu/crunch

has a module that makes calculations of this sort.

Regards,

Gordon A. Gallup                          Dept. of Physics and Astronomy
University of Nebraska-Lincoln            Lincoln, NE 68588-0111
Voice: (402)435-6967,(402)472-1230        FAX: (402)472-2879
http://physics.unl.edu/~ggallup/gallup.html
http://www.unl.edu/Dissatt/

#3
Hi Xavier,
You might find useful the following reference:

J.Chem. Educ. 1972, 49, 336-340 (D.I.Ford, Molecular Term Symbols by
Group
Theory).

Ioan

--------------------------------
Prof.dr. Ioan Silaghi-Dumitrescu
Department of Chemsitry
Babes-Bolyai University
RO-3400 Cluj-Napoca
Romania

-- 

                                      ...Xav

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Ast. Pr. Xavier Assfeld             [email-masked]
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