Copyright The Royal Society of Chemistry, 1999 Potential Parameters for [Ru(phen)3]2+--Saponite -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Covalent Ionic Symbol -------------------------------------------------------------------------------- Ru Core 44 101.07 0.2864 1.400 0.000 N1 Core 7 14.01 -0.1197 0.750 0.000 N2 Core 7 14.01 -0.1197 0.750 0.000 N3 Core 7 14.01 -0.1197 0.750 0.000 N4 Core 7 14.01 -0.1197 0.750 0.000 N5 Core 7 14.01 -0.1197 0.750 0.000 N6 Core 7 14.01 -0.1197 0.750 0.000 C1 Core 6 12.01 0.0817 0.770 0.000 C2 Core 6 12.01 0.1536 0.770 0.000 C3 Core 6 12.01 -0.1414 0.770 0.000 C4 Core 6 12.01 -0.0654 0.770 0.000 C5 Core 6 12.01 -0.0567 0.770 0.000 C6 Core 6 12.01 -0.1975 0.770 0.000 H3 Core 1 1.01 0.1625 0.370 0.000 H4 Core 1 1.01 0.1495 0.370 0.000 H5 Core 1 1.01 0.1360 0.370 0.000 H6 Core 1 1.01 0.1830 0.370 0.000 Si Core 14 28.09 3.9444 1.200 0.000 Mg Core 12 24.31 2.0000 1.100 0.000 O2 Core 8 16.00 -1.4260 0.000 0.000 H1 Core 1 1.01 0.4260 0.370 0.000 O1 Core 8 16.00 0.8690 0.000 0.000 O1 Shell 8 0.00 -2.8690 0.000 0.000 -------------------------------------------------------------------------------- General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- Mg c O1 s Buckingham 1275.2000 0.3012 0.000 0.000 0.000 16.000 O2 c Mg c Buckingham 1275.2000 0.3012 0.000 0.000 0.000 16.000 Si c O1 s Buckingham 1283.9000 0.3205 10.600 0.000 0.000 16.000 O2 c Si c Buckingham 998.9800 0.3455 0.000 0.000 0.000 16.000 O1 s O1 s Buckingham 22764.0000 0.1490 27.880 0.000 0.000 16.000 O2 c O1 s Buckingham 22764.0000 0.1490 27.880 0.000 0.000 16.000 O2 c O2 c Buckingham 22764.0000 0.1490 27.880 0.000 0.000 16.000 H1 c O2 c Morse-Coulomb 7.0525 2.1986 0.949 1.000 0.000 1.300 O1 c O1 s Spring (c-s) 74.9200 0.0000 0.000 0.000 0.000 0.800 -------------------------------------------------------------------------------- Intermolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- H6 c O1 s Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 H6 c O2 c Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 H3 c O1 s Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 H3 c O2 c Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 H4 c O1 s Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 H4 c O2 c Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 H5 c O1 s Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 H5 c O2 c Buckingham 880.8700 0.2740 11.065 0.000 0.000 16.000 C c O1 s Buckingham 1357.0600 0.2990 29.746 0.000 0.000 16.000 C c O2 c Buckingham 1357.0600 0.2990 29.746 0.000 0.000 16.000 N c O1 s Buckingham 2744.1400 0.2830 32.978 0.000 0.000 16.000 N c O2 c Buckingham 2744.1400 0.2830 32.978 0.000 0.000 16.000 H c H c Buckingham 282.7200 0.2670 3.730 0.000 0.000 16.000 C c C c Buckingham 671.1000 0.3210 26.856 0.000 0.000 16.000 N c N c Buckingham 2744.1400 0.2860 32.978 0.000 0.000 16.000 H c C c Buckingham 211.5300 0.2790 3.675 0.000 0.000 16.000 H c N c Buckingham 880.8700 0.2750 11.065 0.000 0.000 16.000 C c N c Buckingham 1357.0600 0.3020 29.746 0.000 0.000 16.000 C c Si c Lennard 12 6 89586.4531 37.7756 0.000 0.000 0.000 16.000 H6 c Si c Lennard 12 6 27438.6945 21.2536 0.000 0.000 0.000 16.000 H3 c Si c Lennard 12 6 27438.6945 21.2536 0.000 0.000 0.000 16.000 H4 c Si c Lennard 12 6 27438.6945 21.2536 0.000 0.000 0.000 16.000 H5 c Si c Lennard 12 6 27438.6945 21.2536 0.000 0.000 0.000 16.000 -------------------------------------------------------------------------------- General Three-body potentials : Harmonic form: -------------------------------------------------------------------------------- Atom Atom Atom Force Constants Theta Cutoffs 1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3 -------------------------------------------------------------------------------- Si c O1 s O1 s 2.0972 0.0000 0.0000 109.470 1.90 1.90 3.50 --------------------------------------------------------------------------------