Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors

Some electronic structuredescriptors are calculated by using HF and MP2 which are ab-initio methods and B3LYPmethod with SDD, SDDALL, CEP-4G, CEP-31G, CEP-121G and QZVP basis sets in vacuoand water for CO32-, HCO3-, H2CO3,SO42-, HSO4-, H2SO4,PO43-, HPO42-, H2PO4-and H3PO4 which are used as inorganic...

وصف كامل

التفاصيل البيبلوغرافية
الحاوية / القاعدة:Journal of New Results in Science
المؤلفون الرئيسيون: Koray Sayın, Duran Karakaş
التنسيق: مقال
اللغة:الإنجليزية
منشور في: Tokat Gaziosmanpasa University 2017-04-01
الموضوعات:
inorganic compounds
ab initio and dft calculations
computational techniques
corrosion inhibitors.
الوصول للمادة أونلاين:https://dergipark.org.tr/en/download/article-file/311064

الانترنت

https://dergipark.org.tr/en/download/article-file/311064

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