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This file contains the SCF/SVP data of structure and energetics 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)
(1) Computed total energies and binding energies of the most stable
cluster isomers Mg(n)Cl(2n) within the SCF/SVP approximation.
----------------------------------------------------------------------
Energy E(b)* E(b)/n
n Symmetry [Hartree] [kJ/mol] [kJ/mol]
----------------------------------------------------------------------
2 D2h -2236.908829 -202.6 -101.3
3 D2d -3355.403176 -408.7 -136.2
4 C2h -4473.900076 -621.5 -155.4
5 Cs -5592.394535 -827.9 -165.6
6 Ci -6710.894634 -1049.1 -174.9
----------------------------------------------------------------------
* Binding energy: E(b)=E(Mg(n)Cl(2n)) - n*E(MgCl2).
(2) Computed relative energies of the most stable isomers Mg(n)Cl(2n)
in comparison with other isomers on the SCF/SVP level.
----------------------------------------------------
Energetic difference
n Symmetry*/Figure [kJ/mol]
----------------------------------------------------
2 D2h/1a C3v/1b: 61.7
3 D2d/2a C2v/2b: 27.3
Cs/2c : 33.7
Cs/2d: 73.3
D3d/2e: 180.2
D3h/2f: 251.0
4 C2h/3b D2h/3a: 8.6
Td/3c : 61.9
5 Cs/4b D2d/4a: 11.1
6 Ci/5b D2h/5a: 28.4
----------------------------------------------------
* Most stable isomer.
(3) Some Structural data for the most stable cluster isomers Mg(n)Cl(2n) as
obtained within the SCF/SVP approach.*
------------------------------------------------------------------------------
Mg2Cl4 (D2h, Figure 1a) (1,5) 219.1; (1,3) 236.9; (1,3,2) 87.3
Mg3Cl6 (D2d, Figure 2a) (2,4) 219.2; (2,6) 236.8; (1,6) 238.2; (1,6,2) 87.0
Mg4Cl8 (C2h, Figure 3b) (4,9) 221.2; (2,7) 233.2; (2,5) 246.3; (4,7) 246.7;
(4,5) 256.5
Mg5Cl10 (Cs, Figure 4b) (1,7) 253.1; (2,6) 221.6; (4,8) 231.4; (1,10) 238.0;
(4,14) 239.2; (2,10) 241.6; (4,9) 241.6;
(4,7) 245.6; (2,8) 248.5; (2,9) 255.8
Mg6Cl12 (Ci, Figure 5b) (1,11) 264.8; (1,7) 249.4; (3,12) 234.9
(3,11) 244.3; (13,15) 256.8; (16,15) 257.5;
(13,17) 237.9; (3,5) 232.2; (16,5) 246.8;
(16,18) 221.6;
------------------------------------------------------------------------------
* Notation: (1,5) 219.1 denotes d(Mg1-Cl5)=219.1 pm; (1,3,2) 87.3 denotes
<(Mg1Cl3Mg2)=87.3 deg.
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