semi-empirical parameters for Mg
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
University of Salerno
e-mail pino at.at jsbach.dichi.unina.it