Table 1. Parameters of the direct RPMD trajectory calculations, and calculated rate constants.

T(K)	Nbeads	Ntot	tmax (ns)	$b_{max}^{react}$ (bohr)	$b_{max}^{trab}$ (bohr)	Pdir	Ptrap	kdir (cm3/s)	ktrap (cm3/s)
H2CO + OH
1400	48	10000	20	8.08	0	0.043	0.0	2.20 10–11	0.0
1200	48	10000	20	7.27	0	0.047	0.0	1.80 10–11	0.0
1000	64	12000	20	7.49	0	0.033	0.0	1.27 10–11	0.0
800	64	10000	20	7.60	0	0.030	0.0	1.06 10–11	0.0
600	64	10000	20	10.78	0	0.009	0.0	6.00 10–12	0.0
500	96	10000	20	10.43	0	0.009	0.0	5.09 10–12	0.0
400	96	10000	20	10.05	0	0.008	0.0	3.68 10–12	0.0
300	128	10000	20	10.59	0	0.007	0.0	3.72 10–12	0.0
200	256	10000	20	13.15	0	0.007	0.0	5.05 10–12	0.0
100	384	5000	20	13.40	16.00	0.008	0.20	5.10 10–12	1.77 10–10
50	768	3000	1	8.63	22.07	0.017	0.55	3.51 10–12	7.22 10–10
20	1920	3000	1	12.30	26.85	0.003	0.48	8.90 10–13	6.01 10–10
CH3OH + OH
500	96	20000	50	8.95	0	0.003	0.0	1.22 10–12	0.0
400	96	20000	50	8.00	0	0.003	0.0	8.70 10–13	0.0
300	128	20000	50	8.52	0	0.002	0.0	5.26 10–13	0.0
200	192	10000	5	5.66	11.91	0.008	0.32	1.01 10–12	1.80 10–10
100	384	2000	5	0.0	13.44	0.0	0.46	0.0	2.80 10–10
50	768	2000	5	0.0	17.54	0.0	0.37	0.0	3.06 10–10