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A Theoretical Study of the Rearranging Trans-HCOH to H2CO via Quantum Tunneling with DFT and WKB Approximation
Fadilla R.N.a, Aisyah N.D.a, Dipojono H.K.b, Rusydi F.a
a Theoretical Physics Research Group, Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Kampus C, Surabaya, 60111, Indonesia
b Laboratory of Computational Material Design, Research Group of Engineering Physics, Institute Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2017 The Authors.We attempt to study the stability of trans-HCOH molecule using density functional theory (DFT). Experimentally, trans-HCOH rearranges to H2CO with half life two hours in temperature at 11K whereby quantum tunneling makes the rearrangement possible. We begin from determination of reaction path from trans-HCOH to H2CO followed by its corresponding energy barrier using DFT. Then, we use Wentzel-Kramers-Brillouin (WKB)approximation to get probability of quantum tunneling hence we are able to calculate the rearrangement rate and the half life. To prove the rearrangement is not triggered by internal thermal energy, we calculate rearrangement rate based on the Arrhenius equation. Our calculations predict the halflife of trans-HCOH is 151 minutes (2.5 hours) via quantum tunneling and infinity via internal thermal energy which agrees with the experiment.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Arrhenius equation,Brillouin,Half lives,Quantum tunneling,Reaction paths,Theoretical study,WKB approximations[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]density functional theory,quantum tunneling,WKB approximation[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1016/j.proeng.2017.03.021[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]