We investigate the effects of basis set in quantum tunneling probability in the case of trans-HCOH isomerization to H2CO. Based on Density Functional Theory (DFT) calculation with B3LYP as functional exchange-correlation and 6-31G(d, p) as basis set, Rizka et al. found that trans-HCOH molecule has half life for 2.5 hours. The result has 0.7 hour longer than experimental result done by Schreiner et al. In this study, we used five variations of basis set which are: STO-3G, 6-31G, 6-31G(d, p), 6-31+G(d, p), and LANL2DZ. We started to investigate the effects of basis set on the electronic structure and vibrational frequency of the molecules. Then, we investigated the effects of basis set on quantum tunneling probability in molecule. Based on quantum tunneling probabilities, we could calculate half-life of trans-HCOH isomerization to H2CO. We compare our results to the experimental result done by Schreiner et al. The results show that basis set increases the quantum tunneling probability of the isomerization.
|Journal||Journal of Physics: Conference Series|
|Publication status||Published - 27 Jan 2020|
|Event||International Symposium on Nanoscience and Nanotechnology in Life Sciences 2017, ISNNLS 2017 - Surabaya, Indonesia|
Duration: 28 Nov 2017 → 29 Nov 2017