Dera Cory:=

I think you are right= -- just what I need! Maybe the "totally symmetric space" is not curvilinea= r like internal coordinates should be, but a search and redundent revoming = of all internal coordinates could do it. Thank you!

---------------------= -------------------------------------------
Jun Zhang (coolrainbow||yahoo= .cn)
Computational Chemistry Group
No.94, Weijinlu
Nankai Universi= ty
Tianjin, China

=E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A Cory Py= e cpye[#]ap.smu.ca <owner-chemistry||ccl.net>
=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, J= un " <coolrainbow||yahoo.cn>
=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5= =B9=B412=E6=9C=884=E6=97=A5, =E6=98=9F=E6=9C=9F=E6=97=A5, =E4=B8=8A=E5=8D= =88 5:39
=E4=B8=BB=E9=A2=98: CCL: How to calculate the independent degrees of freedom of a molecu= le?

Sent to CCL by: Cory Pye [cpye++ap.smu.ca]
Jun,<= br>I think that the number of parameters must be the same as the number of = totally
symmetric vibrational modes of the molecule. Unfortunately I don= 't have a proof
for you, but if you take the space spanned by all the to= tally symmetric
vibrations, then it must be the space spanned by the coordinates as well.
-Cory

On Sat, 3 Dec 2011, Jun Zhang coolrai= nbow * yahoo.cn wrote:

> Hello everyone:

For a nonli= near N-atom molecule there are 3N-6 internal degrees of freedom, of course.= However, for a point group-constraint molecule, such as C2v H2O, the= re are only 2 independent degrees of freedom. So, is there a systemati= c way to determine the number and the contents of independent degrees of fr= eedom of an arbitarily symmetry-constraint molecule? I heard that some know= ledge like Polya theorem are requied, but I am not sure. It will be better = if some reviews can be reccommended.

Thank you in advance. Any= suggestions will be appreciated.

Best regards!

-= ---------------------------------------------------------------
Jun Zhan= g (coolrainbow^-^yahoo.cn)
Computational Chemistry Group
No.94, Weiji= nlu
Nankai University
Tianjin, China

=20 ************* ! Dr. Cory C. Pye
*****************&n= bsp; ! Associate Professor
*** ** ** **&= nbsp; ! Theoretical and Computational Chemistry
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