Subject: CCL:ZINDO Parameters

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Thu, 4 Nov 1999 10:10:00 +0100

Greg Rechtsteiner, Wed, 03 Nov 1999 10:30:04 -0600

> I have a colleague looking for the following:
> 
>>What I need are the ZINDO/S parameters for chlorine.  The
>>values for the two-electron, one-center Coulomb integrals would be most
>>handy, as it seems that those are the ones that Hyperchem 5 is lacking.
>>
>>I'm running these calculations on a mixed valence compound in an organic
>>cyclic framework.  It has a total of 70 atoms.  The molecule has two
>>ruthenium ions in it, each to which two chlorides are ligated.  At the
>>moment, I'm using fluorides instead.

Try the ZINDO/S parameters for chlorine suggested by Kristine B. 
Andersen, Acta Chem. Scand. 53, 222-229 (1999):

zeta = 2.03333
Is = 26.85 eV
Ip = 13.86 eV
beta = -19.00 eV
F0 = 10.8662 eV
F2 = 6.44670 eV
G1 = 8.80224 eV

See the original publication by Kristine for a demonstration of the 
performance of these parameters in calculations on a few organic 
compounds (naphthazarin and related species).

Yours, Jens >--<
                             
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JENS SPANGET-LARSEN         Phone:  +45 4674 2000  (RUC)
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