Effect of Polarisation Functions on to Errors of Ab-initio Calculations for Ibuprofen
[ X ]
Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Computational algorithms, which aimed to solve quantum mechanical equations for molecules, usually produces more errors about thebonds which involves Hydrogens, than the others. Actually this fact is more or less expected, due to unique properties of Hydrogenatoms, such as carrying just single electron for making bonds with other atoms.Computational approaches, unlike the analogue solutions, usually neglect many parameters, under some reasonable assumptions ofcourse, to reduce complexity of quantum systems to some computable ranges. Actually all practical quantum computations can beconsidered as managing the “neglecting process”, by keeping the balance between reduced complexity and acceptable correctness.Polarisation is one of those parameters that usually neglected, for quantum molecular computations about molecules.On the other hand, Hydrogen has a serious capability of being strongly polarised, due to possibility of existence of semi or fully nakedprotons, when it constructs a bond structure.Within this point of view, it is needed to analyse the effect of adding polarisation functions, on to calculation errors, especially forhydrogens, by hoping to reduce big calculation errors about them.Here, we added polarisation functions to optimisation calculations of ibuprofen molecule, to see the effect of polarisation functions tothe errors of computed bond lengths. We have compared the results to X-RAY data.Finally it is concluded that, more polarisation function reduces the calculation errors, but it is not worth to increased computationalcosts.
Açıklama
Anahtar Kelimeler
Kaynak
Avrupa Bilim ve Teknoloji Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
0
Sayı
0
