STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB
This research studies the effect of replacing hydrogen atom with deuterium (monodeuteriation) on the stability of trans-HCOH using density functional theory. The study begins by verifying that the monodeuteriation does not affect the electronic structure, but it does the vibrational frequency of...
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id-langga.598152017-08-03T17:49:47Z http://repository.unair.ac.id/59815/ STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB NUFIDA DWI AISYAH, 081311333033 QC170-197 Atomic physics Constitution and properties of matter Including molecular physics, relativity, quantum theory, and solid state physics QC310 Thermodynamics This research studies the effect of replacing hydrogen atom with deuterium (monodeuteriation) on the stability of trans-HCOH using density functional theory. The study begins by verifying that the monodeuteriation does not affect the electronic structure, but it does the vibrational frequency of the molecule. The potential barrier function is predicted using intrinsic reaction coordinate calculation and it is used to calculate the quantum tunneling probability using Wentzel- Kramers-Brillouin (WKB) approximation. The results demonstrate that the monodeuteration decreases the molecule’s vibrational frequency as well as the quantum tunneling probability. The half-life calculation after monodeuteration is 2.97 × 1016 hours, which is extremely longer than before monodeuteration that is only 2.5 hours using the same calculation methods. As the supplementary results, this research investigates the monodeuteriation effect on H2 and H2O and analyzes the reason of using trans-HCOD instead of trans-DCOH in experiment done by Schreiner et al. 2016 Thesis NonPeerReviewed text id http://repository.unair.ac.id/59815/1/ABSTRAK%20MPF.%2019.17%20Ais%20s.pdf text id http://repository.unair.ac.id/59815/2/FULLTEXT%20MPF.%2019.17%20Ais%20s.pdf NUFIDA DWI AISYAH, 081311333033 (2016) STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB. Skripsi thesis, Universitas Airlangga. http://lib.unair.ac.id |
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QC170-197 Atomic physics Constitution and properties of matter Including molecular physics, relativity, quantum theory, and solid state physics QC310 Thermodynamics |
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QC170-197 Atomic physics Constitution and properties of matter Including molecular physics, relativity, quantum theory, and solid state physics QC310 Thermodynamics NUFIDA DWI AISYAH, 081311333033 STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB |
description |
This research studies the effect of replacing hydrogen atom with deuterium
(monodeuteriation) on the stability of trans-HCOH using density functional theory.
The study begins by verifying that the monodeuteriation does not affect the
electronic structure, but it does the vibrational frequency of the molecule. The
potential barrier function is predicted using intrinsic reaction coordinate calculation
and it is used to calculate the quantum tunneling probability using Wentzel-
Kramers-Brillouin (WKB) approximation. The results demonstrate that the
monodeuteration decreases the molecule’s vibrational frequency as well as the
quantum tunneling probability. The half-life calculation after monodeuteration is
2.97 × 1016 hours, which is extremely longer than before monodeuteration that is
only 2.5 hours using the same calculation methods. As the supplementary results,
this research investigates the monodeuteriation effect on H2 and H2O and analyzes
the reason of using trans-HCOD instead of trans-DCOH in experiment done by
Schreiner et al. |
format |
Theses and Dissertations NonPeerReviewed |
author |
NUFIDA DWI AISYAH, 081311333033 |
author_facet |
NUFIDA DWI AISYAH, 081311333033 |
author_sort |
NUFIDA DWI AISYAH, 081311333033 |
title |
STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB |
title_short |
STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB |
title_full |
STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB |
title_fullStr |
STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB |
title_full_unstemmed |
STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB |
title_sort |
studi teoretis efek monodeuterisasi pada perubahan trans-hcoh menjadi h2co melalui quantum tunneling dengan dft dan pendekatan wkb |
publishDate |
2016 |
url |
http://repository.unair.ac.id/59815/1/ABSTRAK%20MPF.%2019.17%20Ais%20s.pdf http://repository.unair.ac.id/59815/2/FULLTEXT%20MPF.%2019.17%20Ais%20s.pdf http://repository.unair.ac.id/59815/ http://lib.unair.ac.id |
_version_ |
1681148006530809856 |