Subject: Ir basis and applications

From: <[email-masked]>
Date: Fri, 15 Apr 1994 09:40:44 +0200

Satyam,

My Email bounced (Seems that you've used up your disk quota!), so I'm
replying to the list.

There is a plethora of ECP's for 3rd row transition metals around, and
our group has made some, too. These are of the Huzinaga type
(Bonifacic & Huzinaga, J. C. P. 60, 2779, (1973)), with the nodes kept
for the valence orbitals and the subvalence shell described by frozen
orbitals. Some applications to iridium-containing systems:

O. Gropen, M. Sj\o voll, H. Str\o msnes, E. Karlsen,
O. Swang, and K. F\ae gri, 
``RECP calculations for reactions of $H_{2}$ with $Pt$, $Os$,
$Ir$, and $Re$ --- a systematic comparison.''
Theor. Chim. Acta 87, 373 (1994)

O. Swang, K. F\ae gri, jr., and O. Gropen,
``Theoretical study of methane activation by $Re$, $Os$,
$Ir$, and $Pt$'' 
J. Phys. Chem. 98, 3006 (1994)

(The \o and \ae  are LaTeX codes for some specifically Scandinavian letters)

 Best regards,

                Ole.