Accurate Time-Dependent Wave Packet Study of the Li + H2+ Reaction and Its Isotopic Variants
Yazarlar (6)
Prof. Dr. Emine TANIŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Niyazi Bulut Fırat Üniversitesi, Türkiye
Jesus Fernandez Castillo
Banares Luis
Roncero Octavio
Aoiz F Javier
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | The Journal of Physical Chemistry A (Q2) | ||
| Dergi ISSN | 1089-5639 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2011 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 15-12-2011 |
| Cilt / Sayı / Sayfa | 116 / 1 / 132–138 | DOI | 10.1021/jp210254t |
| Makale Linki | http://dx.doi.org/10.1021/jp210254t | ||
| UAK Araştırma Alanları |
Optoelektronik
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| Özet |
| The dynamics and kinetics of the Li + H2+ reaction and its isotopic variants (D2+ and T2+) have been studied by using a time-dependent wave packet (TDWP) coupled-channel (CC) method on the ab initio potential energy surface (PES) of Martinazzo et al. [J. Chem. Phys.2003, 119, 21]. Total initial v = 0, j = 0 state-selected reaction probabilities for the Li + H2+ reaction and its isotopic variants have been calculated from the threshold up to 1 eV for total angular momenta J from 0 to 90. Integral cross sections have been evaluated from the reaction probabilities at collision energies from threshold (≈0.2 eV) up to 1.0 eV collision. The calculated rate constants as a function of temperature show an Arrhenius type behavior in the 200 ≤ T ≤ 1000 K temperature interval. It has been found to be a considerable large intermolecular kinetic isotope effect. The TDWP-CC results are in overall good agreement with those … |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 27 |