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This file contains the SCF/ECP data of structure of magnesium
chloride clusters described in

                 K.Eichkorn, U.Schneider, and R.Ahlrichs
           An ab initio investigation of Structure and Energetics
                      of Clusters Mg(n)Cl(2n)






   Selected Structural data for (larger) stable cluster isomers Mg(n)Cl(2n)
   as obtained within the SCF/ECP approach.*

 ------------------------------------------------------------------------------
  Mg12Cl24 (Ci)         (1,10) 251.2; (1,16) 251.5; (1,12) 252.4; (1,11) 253.2;
                        (1,13) 253.6; (8,27) 223.0; (7,19) 235.5; (2,14) 236.2;
                        (4,22) 237.6; (5,23) 239.0; (8,22) 242.8; (7,13) 244.0;
                        (4,18) 244.1; (5,19) 247.6; (2,25) 250.0; (5,11) 250.2;
                        (2,10) 251.2; (4,6)  252.6; (8,20) 254.8; (5,21) 255.1;
                        (2,20) 256.1; (1,17) 258.3; (4,20) 258.9; (4,16) 261.3;
                        (2,13) 262.3.
 
  Mg15C30 (Ci)          (1,10) 251.3; (1,16) 250.3; (1,12) 251.8; (8,27) 223.0;
                        (1,11) 253.7; (1,13) 254.2; (1,17) 259.3; (3,12) 253.0;
                        (3,11) 253.2; (3,21) 256.1; (2,14) 236.2; (2,25) 250.2;
                        (2,10) 250.9; (4,22) 237.9; (4,10) 252.9; (5,23) 239.6;
                        (5,19) 248.2; (5,11) 250.2; (6,12) 250.9; (6,16) 256.3;
                        (6,24) 261.4; (7,13) 243.7; (8,20) 254.8; (6,18) 240.3;
                        (6,29) 242.2; (8,14) 244.1.
 
  Mg20C40 (Ci)          (1,10) 250.6; (1,16) 251.6; (1,12) 251.8; (8,27) 223.0;
                        (1,11) 252.5; (1,13) 253.4; (1,17) 260.2; (3,12) 252.2;
                        (3,11) 251.5; (3,21) 256.2; (2,14) 237.4; (2,25) 245.0;
                        (2,10) 252.3; (4,22) 237.7; (4,10) 252.8; (5,23) 254.6;
                        (5,19) 255.2; (5,11) 250.6; (6,12) 250.3; (6,16) 257.7;
                        (6,24) 261.9; (7,13) 255.2; (8,20) 254.3; (6,18) 239.3;
                        (6,29) 243.9; (8,14) 243.0;(47,54) 239.3; (47,23)249.2;
                        (47,52)248.4; (46,19)243.9.
 
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    * Notation: (1,5) 219.1 denotes d(Mg1-Cl5)=219.1 pm; (1,3,2) 87.3 denotes
      <(Mg1Cl3Mg2)=87.3 deg.





Modified: Tue Jul 21 16:00:00 1998 GMT
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