Theoretical study of basis set effects on the nano intermolecular potential energy surface of alanine - methionine: Calculation of second-virial coefficients
Yazarlar (3)
M. Khaleghian Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Physical Sciences | ||
| Dergi ISSN | 1992-1950 | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 6 / 1 / 121–127 | DOI | – |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-79952157816&partnerID=MN8TOARS | ||
| 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 (D |
| Anahtar Kelimeler |
| Basis set superposition error | Counterpoise correction method | HF and DFT-B3LYP method | Ips | MP2 | Second virial coefficient |
