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
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 (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Physical Sciences (Q4) | ||
| Dergi ISSN | 1992-1950 | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 6 / 1 / 121–127 | DOI | – |
| Makale Linki | http://www.academicjournals.org/IJPS | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| To study intermolecular interaction in a chemical system can often lead to heavy numerical calculations in the form of ab initio quantum chemical methods or large scale molecular dynamics and Monte Carlo simulations. We will discuss these aspects to some extent, but intermolecular interactions can also be approached on a more descriptive level with a very modest amount of calculations done with paper and pen. The latter is the more fruitful approach for the ordinary chemist. Intermolecular interactions are of fundamental importance in understanding how atoms and molecules organize in liquids and solids. In the study of atomic and molecular forces one can discard forces whose effects do |
| Anahtar Kelimeler |
| Basis set superposition error | Counterpoise correction method | HF and DFT-B3LYP method | Ips | MP2 | Second virial coefficient |
