تقرير
Extracting vibrational anharmonicities from short driven molecular dynamics trajectories
| العنوان: | Extracting vibrational anharmonicities from short driven molecular dynamics trajectories |
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| المؤلفون: | Parneix, Pascal, Maupin, Romain, Attal, Loïse, Calvo, Florent, Falvo, Cyril |
| المصدر: | Theor. Chem. Acc. 140, 40 (2021) |
| سنة النشر: | 2023 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics |
| الوصف: | Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract anharmonicity properties under very short times of a few hundreds of vibrational periods, using two exciting fields at- and slightly off-resonance. Detailed analyses on generic quartic potential energy surfaces and applications to various model systems are presented, giving good agreement with perturbation theory. Application to a realistic molecule, cubane (C$_8$H$_8$), modeled with a tight-binding quantum force field, further indicates how the method can be applied in practical cases. Comment: Published in Theoretical Chemistry Accounts. 17 pages, 5 figures, 2 tables |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1007/s00214-021-02740-1 |
| URL الوصول: | http://arxiv.org/abs/2312.03449 |
| رقم الأكسشن: | edsarx.2312.03449 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1007/s00214-021-02740-1 |
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