Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

Table 2

Rate constants for the H+SiH₄ reaction (cm³s⁻¹). The CVT/CD-SCSAG results from [50]. DD is the conventional TST with simple Wigner tunneling factor [51]. Expt. is the experimental Arrhenius fits, 𝑘(𝑇)=1.78×10⁻¹⁰exp(−3820/𝑅𝑇) (T = 290–660 K) [52].

T (K)	Present QI	VTST	CVT/CD-SCSAG	DD	Expt.
200	4.82 (−14)	8.88 (−16)	3.07 (−14)	6.1 (−15)
300	2.74 (−13)	1.38 (−14)	2.09 (−13)	1.7 (−13)	2.81 (−13)
400	9.67 (−13)	4.32 (−13)	7.96 (−13)	9.1 (−13)	1.43 (−12)
500	2.37 (−12)	1.23 (−12)	2.11 (−12)	2.7 (−12)	3.78 (−12)
600	3.99 (−12)	2.55 (−12)	4.43 (−12)	5.9 (−12)	7.18 (−12)
700	7.60 (−12)	5.18 (−12)	8.00 (−12)
800	1.18 (−11)	8.63 (−12)
900	1.76 (−11)	1.29 (−11)
1000	2.39 (−11)	1.99 (−11)	2.80 (−11)