STUDI TEORETIS EFEK MONODEUTERISASI PADA PERUBAHAN TRANS-HCOH MENJADI H2CO MELALUI QUANTUM TUNNELING DENGAN DFT DAN PENDEKATAN WKB

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.

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Abstract

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.

Item Type: Thesis (Skripsi)
Additional Information: KKC KK MPF. 19/17 Ais s
Uncontrolled Keywords: monodeuteriation, density functional theory, quantum tunneling, WKB approximation
Subjects: Q Science > QC Physics > QC170-197 Atomic physics Constitution and properties of matter Including molecular physics, relativity, quantum theory, and solid state physics
Q Science > QC Physics > QC310 Thermodynamics
Divisions: 08. Fakultas Sains dan Teknologi > Fisika
Creators:
CreatorsEmail
NUFIDA DWI AISYAH, 081311333033UNSPECIFIED
Contributors:
ContributionNameEmail
ContributorFebdian Rusydi, ST., MSc., Ph.D.UNSPECIFIED
ContributorHermawan K. Dipojono, Prof., Ir., MSEE., Ph.D.UNSPECIFIED
Depositing User: Mrs Nadia Tsaurah
Date Deposited: 03 Aug 2017 17:49
Last Modified: 03 Aug 2017 17:49
URI: http://repository.unair.ac.id/id/eprint/59815
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