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Dergiler / Turkish Computational and Theoretical Chemistry / 2018 / Cilt: 2 - Sayı: 2

Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness

Zinet ZAİM
Tuba ALAGÖZ SAYIN
Koray SAYIN
Duran KARAKAŞ
Sayfa
7–15
Yayın Tarihi
2018-12-15
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Chemical hardness of 62 molecules are calculated at different 18 levels.
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Temel Bulgular & Veri:No imaginary frequency is observed in optimization results for each level.
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Sonuç & Katkı:As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Molecular Orbital Energy · Chemical Hardness · B3LYP

Abstract

Chemical hardness of 62 molecules are calculated at different 18 levels. No imaginary frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.

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Bu Makaleye Atıf Yap

ZAİM, Z., SAYIN, T. A., SAYIN, K., KARAKAŞ, D. (2018). Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness. Turkish Computational and Theoretical Chemistry, Cilt: 2 - Sayı: 2, 7–15. https://ajindex.com/articles/808177

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Kaynakça (13)

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