Table 2. Parameters Defining the Repulsive Potentialsa.
| molecules (weeq, wfeq if different than 1.0) and Eat (kcal/mol) | |||||
|---|---|---|---|---|---|
| SH2 (10.0, 1.0) | 181.9 | (CH3)3C–SH (0.0, 1.0) | HP=CH2 | 390.3 | |
| N2S | 248.2 | P2 | 116.6 | H3PO4 | 760.0 |
| H2SO4 | 592.5 | PH3 (2.0, 1.0) | 140.2 | P4O6 (0.1, 1.0) | 1056.2 |
| S2 | 84.7 | H2P–PH2 | 366.3 | P4O10 (0.1, 1.0) | 1595.9 |
| CH2S | 325.5 | N≡P (0.1, 0.1) | 147.8 | CH3S–P(=O)(OH)2 (0.0, 0.1) | |
| CH3SH | 472.5 | P(NH2)3 (0.1, 0.1) | 788.4 | H3PS4 (0.05, 0.05) | 527.2 |
| CH3S–SCH3 | 828.4 | CH3PH2 | 536.4 | [CH3COO–PO3]2– (0.0, 1.0) | |
| proton transfer reactions | rXX (Å) | Ebar (kcal/mol) |
|---|---|---|
| [H2S–H–SH2]+ | 3.4, 3.5, 3.6, 3.7 | 0.6, 1.9, 3.7, 6.1 |
| [HS–H–SH]− | 3.5, 3.6, 3.7, 3.8 | 2.5, 4.6, 7.2, 10.2 |
| potential | division points (a.u.) | additional equations (a.u.) |
|---|---|---|
| C–S | 2.8, 3.4, 4.0, 4.8 | V″(3.044) = 0.49 |
| H–S | 2.4, 2.9, 3.9, 4.3, 4.5 | V″(2.542) = 0.27 |
| N–S | 2.8, 3.2, 4.3, 5.5 | V″(3.007) = 0.55 |
| O–S | 2.6, 3.5, 4.7, 6.0, 6.2 | V″(3.986) = 0.00, V″(5.858) = 0.05 |
| S–S | 3.5, 4.2, 4.8, 5.4, 5.8 | V″(3.942) = 0.13 |
| C–P | 2.6, 3.0, 3.4, 3.8, 4.2, 4.6, 5.0 | V″(3.532) = 0.14, V‴(2.999) = −0.50 |
| H–P | 2.2, 2.4, 2.6, 3.2, 3.4, 3.6, 3.8, 4.0 | V″(2.685) = 0.20, V‴(2.685) = −0.64 |
| N–P | 2.7, 3.5, 4.0, 4.5, 5.0 | V″(2.812) = 0.84 |
| O–P | 2.6, 3.2, 4.6, 5.0, 5.4 | V″(2.782) = 0.77, V″(3.024) = 0.40 |
| P–P | 3.4, 4.0, 4.8, 5.0, 5.2 | V″(3.581) = 0.40 |
| P–S | 3.4, 3.8, 4.6, 5.6, 6.2, 6.7 | V″(3.659) = 0.27, V″(4.033) = 0.1 |
a
weeq and wfeq are the weighting factors for energy and force equations in 1/a.u. Reaction equations and additional equations are weighted with 1/a.u., for details see ref (52). rXX is the heavy atom distance.