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
Fırat Üniversitesi, Türkiye
| 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 |
| Cilt / Sayı / Sayfa | 116 / 1 / 132–138 | DOI | 10.1021/jp210254t |
| Makale Linki | http://dx.doi.org/10.1021/jp210254t | ||
| 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 | 28 |