Quantum Wave Packet Dynamics of the N(2D)H2 Reaction
Yazarlar (3)
Bitlis Eren Üniversitesi, Türkiye
Prof. Dr. Emine TANIŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Fırat Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (Diğer hakemli uluslarası dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Communications in Computational Chemistry | ||
| Dergi ISSN | 2305-7076 | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2014 |
| Cilt / Sayı / Sayfa | 2 / 1 / 36–46 | DOI | 10.4208/cicc.2014.v2.n1.4 |
| Makale Linki | http://global-sci.org/intro/article_detail/cicc/355.html | ||
| Özet |
| In this work, the N+ H2 (ν, j) reactions have been studied by means of quantum mechanical real wave packet method on an ab initio potential energy surface (PES) newly modified by Yang et al.[J. Phys. Chem. A 2013, 117, 3-8]. First accurate total and state-to-state reaction probabilities at total angular momentum J= 0 have been calculated in a broad range of collision energies. Final state resolved reaction probabilities and product ro-vibrational distributions have been calculated at J= 0. Initial state integral cross sections have been calculated by using Centrifugal Sudden approximation considering every total angular momentum without using any interpolation method. The effects of initial rotational and vibration on the dynamics have been also investigated. The obtained integral cross sections have been compared with the available data in the literature. |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 5 |