| Yazarlar |
M. Monajjemi
|
|
M. Khaleghian
|
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
| Özet |
| The intermolecular potential energy surface (IPS) in the mixtures of CH4-Kr gases from ab initio calculations has been explored. The ab initio calculation was performed at the second-order MoØller-Plesset perturbation theory (MP2), with the 6-311+G(2df,2pd) basis set, for three relative orientations of two CH4-Kr molecules as a function of CH4-Kr separation distance. In this work, the IPS, U(r), of the CH4-Kr complex has been investigated, where the vertex (V), edge (E) and face (F) of CH4 approaches to Kr have been considered. Then, adjustable parameters of the Lennard-Jones and Buckingham potential energy function are fitted to the ab initio MP2/6-311+G(2df,2pd) interaction energies for three different orientations. Assuming a given set of parameters, we theoretically obtained second virial coefficients for the CH4-Kr system, and compared with the experimental data at different temperatures. Trivial differences can be observed between the experimental and computational results. © 2010 Taylor & Francis. |
| Anahtar Kelimeler |
| BSSE | IPS | mp 2 | second virial coefficient |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Molecular Simulation |
| Dergi ISSN | 0892-7022 |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 09-2010 |
| Cilt No | 36 |
| Sayı | 11 |
| Sayfalar | 865 / 870 |
| Doi Numarası | 10.1080/08927022.2010.489557 |
| Atıf Sayıları | |
| WoS | 42 |
| SCOPUS | 84 |
| Google Scholar | 48 |
