3. MOPAC 入門及び Winmostar による分子モデル …

1 10 3. MOPAC Winmostar MOPAC ab initio semi-empirical ab initio Hartree-Fock-Roothaan ( 1 2 5 10 ) Hartree-Fock-Roothaan MOPAC1) MOPAC (Molecular Orbital Program Package) MINDO/3 (Modified Intermediate Neglect of Diatomic Overlap/3) 2) MNDO (Modified Neglect of Diatomic Overlap) 3) AM1 (Austin Model) 4) PM3 (Parametric Method 3) 5) MOPAC 1983 J.

2 J. P. Stewart MNDO MINDO/3 1986 AM1 MOPAC 1989 AM1 PM3 MOPAC 1993 Stewart COSMO (Conductor-like Screening Model, Klamt , 1993 ) ( ) MOPAC 93 6) UNIX Windows 2000 WinMOPAC pro7) PM5 (Parametric Method 5) PM6 8) MINDO/3 MNDO AM1 PM5 PM5 PM5 Ti Cr Mn 11 Sn, Hg Pt, Ag H, Be, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Zn, Ga, Ge, As, Se, Br, Cd, In, Sn, Sb, Te, I, Hg, Tl, Pb, Bi 2007 Stewart MOPAC2007 MOPAC2009 8) PM3 AM1 PM6 PM5 J.

3 J. P. Stewart Winmostar WinMOPAC SCIGRESS MO Compact Professional Windows XP/Vista 60 Wimostar Winmostar WinMOPAC MOPAC2009 WinMOPAC i) Winmostar Winmostar USB USB USB Winmostar Winmostar Winmostar USB USB 12 ii) Winmostar Winmostar Winmostar Winmostar H2O -CH3 C-H Del CH2 Chng 8 Chng H2O H2O H2O C2H4 -C2H3 C-H C2H4 C2H4 NH3 C2H6 H2O2 trans-2- cis-2- (H2O2) Winmostar [ ] [.]

4 ] (I) [ Winmostar ] (N) [ (O)] H2O2 13 (Z-MATRIX) H2O2 Z-Matrix NA NB NC 1 O 0 0 0 0 0 0 2 O 1 0 0 1 0 0 3 H 1 1 1 1 2 0 4 H 1 1 1 2 1 3 #1 ( O) NA NB NC 0 #2 ( O) x O #1 #3 ( H) xy H #1 #2 NA #1 #3-NA-NB #3-#1-#2 120 #4 H #4-#2 #4-#2-#1 = 120 ( #4-#2-#1 #2-#1-#3 0 ) Z-MATRIX 14 Z-Matrix 1 C 0 0 0 2 O 1 0 0 3 H 2 1 0 4 H 1 2 3 5 H 1 2 3 6 H 1 2 3 1) , , MOPAC , , (1998).

5 2) R. C. Bingham, M. J. S. Dewar, D. H. Lo, J. Am. Chem. Soc., 97, 1285 (1975). 3) M. J. S. Dewar, W. Thiel, J. Am. Chem. Soc., 99, 4899, 4907 (1977). 4) M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985). 5) J. J. P. Stewart, J. Comput. Chem., 10, 209, 221 (1989). 6) MOPAC 93: J. J. P. Stewart, Fujitsu Limited, Tokyo, Japan (1993). 7) WinMOPAC : J. J. P. Stewart, Fujitsu Ltd, Tokyo, Japan (2002). 8)