Subject: Re: CCL:Ques on calculations of La's and Ac's elements

From: <[email-masked]>
Date: Thu, 30 Jun 1994 17:52:39 -0500 (CDT)

>Does anyone know of methods which are able to treat Lanthanide and
>Actinide elements.  I want to calculate a bunch of molecules containing
>these elements using either ab initio or semiempirical method.  Any
>information and suggestion would greatly appreciate.
>
>Kui Zhang

Howdy,
	Our group in collaboration with Walt Stevens developed an ECP
scheme for the lanthanides that is consistent with those developed
by Walt et al. for the TMs.  The ref. is J Chem Phys, 1993, 98, 5555.
Dolg and associates have developed ECPs for the lanthanides
(Theor Chim Acta 1989, 75, 369 and J Chem Phys 1989, 90, 1730 are the
refs, I believe).  Ross et al. have a lanthanide ECP scheme, but I do not
know if that has been published yet.
	The Dolg group has used their Ln's and as I recall seen good
agreement between calcd and exptl energetic data.  We have just finished
testing our Ln ECPs out for prediction of the geometries of the 56 LnX3 
compounds (Ln = Ce to Lu; X = F, Cl, Br, I) and see agreement with electron
diffraction data to within 2% for the Ln-X bond lengths.
	Off the top of my head, I can't recall ever seeing all-electron
calcs on lanthanide complexes.  Pyykko may have done some relativistic, 
one-center expansion (OCE) calcs on lanthanide hydrides. The exact ref should 
be in his recent Chem Rev paper on relativistic effects in chemistry.
	Zerner and co-workers have performed INDO calcs on lanthanide
complexes.  The ref is Theor Chim Acta 1987, 71, 21 and there is a more recent
one which I believe is in TCA.  Jing-Qing et al. have done some INDO calcs.
on Ln organometallics.  One ref I have is Int. J. Quantum Chem 1986, 29, 1017.
	As for actinide calcs the best source is the recent Chem Rev article 
by Bursten.  It has appeared within the past three years or so.  Jeff
Hay has also done some ECP calcs for An(CH3)3 complexes, this was a JACS
communication with Ortiz and Martin.  Sorry no ref, it's at home!

	Hope this helps.  Let me know if there are more Ln calcs out there!

Tom
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Thomas R. Cundari                         Address until the end of August
Asst. Professor of Chemistry              Tom Cundari
Computational Inorganic Chemistry Lab     Visiting Scientist
University of Memphis                     CST-3, C346
Memphis, TN 38152                         Los Alamos National Lab
phone: 901-678-2629                       Los Alamos, NM 87545
fax:   901-678-3447                       
e-mail: [email-masked]
http://www.memst.edu/chemistry/umchem.html
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