Subject: semi-empirical parameters for Mg

From: <[email-masked]>
Date: Mon, 4 Jul 1994 12:38:54 GMT

Dear Netters,
My friend would like to know something about semi-empirical 
parameters of Mg.
The PM3 understimates the bond lenght Mg-X (for example in Mg-Cl2
the PM3 computed distance Mg-Cl is 1.887, while the experimental one
is 2.186.  In some complexes the Mg-O PM3 distance is about 1.87 but
the experimental ones are about 2.10.
Are there AM1 parameters for Mg atom or refined from original
reference of PM3 ( J. Comp. Chem. 1991) which works better for
these kind of systems ?
Thanks in advance 
Pino Milano

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Pino Milano

University of Salerno

e-mail [email-masked]

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