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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Theoretical study of basis set effects on the nano intermolecular potential energy surface of alanine - Methionine: Calculation of second-virial coefficients     
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Qom Branch, İran
Devamını Göster
Özet
The potential energy of Alanine-Methionine was studied on the basis of ab initio calculations performed by using the HF,DFT-B3LYP and MP2 methods with 6-31G and 6-31G* basis sets. The following trends with basis set can be deduced for the depth (De= -Eint (Re) = -Emin) of the potential well of the calculated intermolecular potential energy surfaces (IPSs). In ab initio calculations the basis set superposition error (BSSE) is important. This error can be eliminated to some extent by using the counterpoise correction method (CPC). In this work, to estimate the interaction energy U(r) in the system we use the Morse potential model, and we estimate adjustable parameters used in the Morse model and theoretically second virial coefficient for the system. To determine the second virial coefficients B2, U(r) is used to obtained the model's parameters over the range of temperatures of interest. © 2011 Academic Journals.
Anahtar Kelimeler
Basis set superposition error | Counterpoise correction method | HF and DFT-B3LYP method | Ips | MP2 | Second virial coefficient
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı International Journal of Physical Sciences
Dergi ISSN 1992-1950
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 01-2011
Cilt No 6
Sayı 1
Sayfalar 121 / 127
Makale Linki http://www.academicjournals.org/IJPS
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 59
SCOPUS 5

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