Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

Table 6

Rate constants (Unit: s⁻¹. Powers of 10 are in parentheses) for surface-subsurface processes. ^aThe QI results with a quantized lattice. ^bThe CVT/SCT results from [60].

	100 K	200 K	300 K	400 K	600 K
Afcc→Oc^asub	3.81 (−14)	1.14 (−1)	2.23 (3)	5.48 (5)	2.43 (8)
Afcc→Oc^bsub	1.09 (−15)	1.23 (−1)	9.72 (3)	3.36 (6)	1.16 (9)
Ocsub→A^afcc	1.17 (6)	4.59 (7)	2.15 (9)	1.23 (10)	1.02 (11)
Ocsub→A^bfcc	1.62 (5)	7.36 (7)	2.93 (9)	2.33 (10)	2.15 (11)
Ocsub→Te^asub	2.78 (−4)	1.99 (4)	2.74 (7)	1.18 (9)	2.49 (10)
Tesub→Oc^asub	7.24 (8)	4.68 (10)	8.22 (11)	2.00 (12)	4.13 (12)