Ab initio studies of the Rg–NO+(X1Σ+) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe)
Yazarlar (4)
Öğr. Gör. Dr. Cahit ÖREK Kastamonu Üniversitesi, Türkiye
Jacek Klos College Of Computer, Mathematical, & Natural Sciences, Amerika Birleşik Devletleri
Francois Lique Université Le Havre Normandie, Fransa
Niyazi Bulut Fırat Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Chemical Physics (Q1) | ||
| Dergi ISSN | 0021-9606 Dergi Bilgileri (2016) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2016 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 23-05-2016 |
| Cilt / Sayı / Sayfa | 144 / 20 / 204303–0 | DOI | 10.1063/1.4950813 |
| Makale Linki | http://dx.doi.org/10.1063/1.4950813 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| We used the explicitly correlated variant of the coupled clusters method with single, double, and noniterative triple excitations [CCSD (T)-F12] to compute two-dimensional potential energy surfaces of van der Waals complexes formed by rare gas atoms (Rg) and NO+(X 1 Σ+) cations. We used the correlation-consistent, triple-zeta (cc-pVTZ-F12) atomic basis sets, and for Kr and Xe rare gases, we employed corresponding pseudopotential cc-pVTZ-PP-F12 atomic basis sets. These basis sets were additionally augmented with mid-bond functions. The complexes are all of skewed T-shape type with Rg atom being closer to the N-side. Using analytical representation of the potentials, we have estimated zero-point energy corrected dissociation energies from anharmonic calculations with BOUND program and also from the harmonic approximation. The binding energies increase with the polarization of the Rg atom in … |
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| Web of Science | 11 |
| Scopus | 11 |
| Google Scholar | 18 |