(HCl)2(CH3OH)2(X)k (X= NH3 veya H2O) Kümelerinde Proton Dinamiğinin Teorik Olarak İncelenmesi

Hidrojen bağlı sistemlerde proton transferi, özellikle biyolojik, teknolojik ve atmosferik olaylarda önemli rol oynar. Bu çalışmanın amacı, düşük sıcaklılarda metanol zincirlerine proton afinitesi metanol den küçük olan H2O ve metanol den büyük olan NH3 ilavesi ile proton dinamiğinin methanol zincirleri boyunca değişimini incelemektir. Çalışmada, CP2K paket programının bir parçası olan on the fly moleküler dinamik hesaplamaların bulunduğu yoğunluk fonksiyon kodu olan QUICSTEP paket programı kullanılmıştır. NH3 içeren metanol kümelerinde, proton NH3 üzerine localize olurken; su molekülü içeren kümelerde proton metanol zincirleri boyunca delocalize olmaktadır.

Anahtar Kelimeler:

Proton transferi, metanol zinciri, NH3, H2O

(HCl)2(CH3OH)2(X) (X= NH3 VEYA H2O) KÜMELERİNDE PROTON DİNAMİĞİNİN TEORİK OLARAK İNCELENMESİ

Proton transfer in H-bonded molecular systems plays a vital role in many research areas such as biological, technological and atmospherical. The aim of this study is to investigate the dynamics of proton transfer along the methanol wires by addition of NH3 or H2O to the methanol ring at low temperatures. On-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP which is part of CP2K package were used in this study. In NH3 containing methanol clusters, the proton is localized on NH3. On the other hand, the proton is delocalized along the methanol wires containing water molecule.

Keywords:

Proton Transfer, Methanol wire, NH3, H2O,

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