Subject: Pd cluster parameters

From: "Angelica Garcia Zacarias" <[email-masked]>
Date: Wed, 26 Jul 1995 08:08:35 -0600

Dear CCL's:

Thanks to all who responded to my request for experimental
information about Palladium clusters. Unfortunately we did
not get what we were looking for.

We are performing ab initio calculations on Pd2, Pd3 and Pd4,
and we would like to compare our results with experimental
information.

I would appreciate if someone can send us data (including
unpublished ones) or hints about the existence of geometrical
parameters or energies (heats of formation, atomization or
bond energies).

It is surprising to us that the multiplicity of the ground
state of the above clusters have not been clearly determined
experimentally. On the other hand, the only experimental
information on the dissociation energy of Pd2 shows two very
separated values, 16.9 and 26.0 kcal/mol.

Any comments on this respect are very welcome.

Sincerely

Angelica Zacarias

-- 
_________________________________________________
Claudia Angelica Garcia Zacarias
Quimica Inorganica. Fisica y Quimica Teorica
DEPg., Facultad de Quimica, UNAM
Mexico, D.F. 04510
Tel/Fax: (525) 622 3724; Tel: (525) 622 3776
e-mail: [email-masked]
        [email-masked]
_________________________________________________
Solo con nuestras flores nos alegramos
Solo con nuestros cantos florece nuestra tristeza
                            Nezahualcoyotl
_________________________________________________

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From: "Wayne Huang" <[email-masked]>
Date: Wed, 26 Jul 1995 10:04:48 -0700

Regarding your quest for Pd cluster parameters, I have a few comments:

We have been developing semiempirical parameters for transition metals
for a while. The newly released version of Spartan 4.0 has parameters
for 13 d-transition metals now (more to come), which includes Pd
parameter. We have tested this module on Pd compounds and the results
are promising. For example, I have run geometry optimization on your Pd2.
Here is the data:

Heat of formation:   171.4 kcal/mol
Dissociation Energy: 15.9 kcal/mol (Expt: 16.9 & 26.0 kcal/mol)
Pd-Pd distance:      2.508 Ang.

I hope this could be of help.

--Wayne

On Jul 26,  8:08am, Angelica Garcia Zacarias wrote:
> Subject: CCL:Pd cluster parameters
> Dear CCL's:
>

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