Subject: Hg in MNDO

From: [email-masked] (Alexander Voityuk)
Date: Sat, 23 Apr 1994 09:25:25 +0100

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