Now-days the computational quantum theory especially Hartree-Fock (HF) and Density functional theory (DFT) is an important role in physical chemistry. Dopamine is a hormone neurotransmitter, why understanding the stability, reactivity and structure analysis are important. In this study, before calculation quantum mechanical we optimize the energy band gaps using different basis sets for both DFT and HF methods, then we select 6-31G* at DFT method for our dopamine molecule. IR and NMR spectra with some reference are investigated according to this method.
Birincil Dil | İngilizce |
---|---|
Konular | Metroloji,Uygulamalı ve Endüstriyel Fizik |
Bölüm | Makaleler |
Yazarlar | |
Yayımlanma Tarihi | 16 Aralık 2019 |
Gönderilme Tarihi | 2 Aralık 2019 |
Kabul Tarihi | 11 Aralık 2019 |
Yayımlandığı Sayı | Yıl 2019 Cilt: 2 Sayı: 2 |