From av@ocirs4.unizh.ch Sat Apr 23 03:30:48 1994 Received: from ocirs4.unizh.ch for av@ocirs4.unizh.ch by www.ccl.net (8.6.4/930601.1506) id DAA19369; Sat, 23 Apr 1994 03:26:50 -0400 Received: by ocirs4.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA10379; Sat, 23 Apr 1994 09:25:25 +0100 Date: Sat, 23 Apr 1994 09:25:25 +0100 From: av@ocirs4.unizh.ch (Alexander Voityuk) Message-Id: <9404230825.AA10379@ocirs4.unizh.ch> To: chemistry@ccl.net Subject: 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