Hg in MNDO
Dear Netters ,
I'd like to present new MNDO parameters for Hg.
I'm not going to publish the results , but I think
the parameters can be used for MNDO calculations
Hg containing molecules.
With best regards
Dr. Alexander A.Voityuk
USS -18.81564903
UPP -13.92001857
ZS 2.36494392
ZP 1.74968736
BETAS -2.41146186
BETAP -3.17623022
ALPHA 1.35835673
GSS 8.31564948
GPP 7.11525878
GSP 7.97413899
GP2 6.17124983
HSP .72780882
HPP .47200447
Calculated and observed heats of formation (kcal/mol)
MOLECULE Exp. MNDO * MNDO
Hg+ 256.8 256.8 222.5
Hg++ 690.8 690.7 679.3
Hg2 26.0 26.3 30.0
HgH radical 57.0 55.7 37.4
Hg(CH3) cation 222.1 225.0 216.0
Hg(CH3) radical 39.9 33.5 24.9
Hg(CH3)2 22.3 12.0 .8
Hg(C2H5)2 18.0 6.3 3.2
Hg(i-C3H7)2 9.6 5.6 14.8
Hg(C3H7)2 8.5 -2.3 -1.5
Hg(C6H5)2 93.5 90.0 93.5
Hg(CN)2 91.1 80.4 58.9
Hg(Acac)2 -141.2 -138.4 -116.5
HgCl radical 18.7 8.9 -10.4
HgCl2 -35.0 -38.7 -47.1
Hg(CH3)Cl -12.5 -18.4 -27.4
Hg(C2H5)Cl -15.0 -21.0 -25.8
C3H7HgCl -20.6 -25.6 -27.0
i-C3H7HgCl -20.1 -21.1 -19.5
Hg(C6H5)Cl 24.6 22.6 20.8
HgBr radical 24.9 27.7 10.9
HgBr2 -20.4 -4.3 -6.9
Hg(CH3)Br -4.4 .2 -6.6
Hg(C2H5)Br -7.2 -2.4 -5.0
C3H7HgBr -12.7 -7.2 -6.3
i-C3H7HgBr -12.6 -2.6 1.2
Hg(C6H5)Br 32.8 40.9 41.4
HgClBr -28.0 -21.6 -27.2
HgI radical 31.9 32.4 20.2
HgI2 -3.9 1.2 9.9
Hg(CH3)I 5.2 5.4 3.2
Hg(C2H5)I 3.3 2.7 4.6
C3H7HgI -1.2 -1.9 3.2
i-C3H7HgI -1.1 2.5 10.7
Hg(C6H5)I 42.6 45.2 50.6
HgClI -19.6 -19.3 -19.6
HgBrI -12.1 -1.8 1.0
MEAN ERROR ( 37 comparisons ) -.17 -3.77
MEAN ABSOLUTE ERROR 4.88 10.93
* New parameters were used