Sukuba Ivan, Kaiser Alexander, Huber Stefan E, Urban Jan, Probst Michael
Institute of Ion Physics and Applied Physics, University of Innsbruck, Technikerstraße 25, A-6020, Innsbruck, Austria.
Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, SK-84248, Bratislava, Slovakia.
J Mol Model. 2017 Jul;23(7):203. doi: 10.1007/s00894-017-3362-4. Epub 2017 Jun 16.
Enthalpies and free energies of reaction for small neutral and charged beryllium deuterides BeD, BeD, and BeD that have been calculated are reported for a temperature range of 0 K to 1000 K. We discuss probable dissociation channels and possible ways of producing BeD by localizing the relevant transition states and by calculating corresponding rate constants. BeD and BeD are found to be the most stable ones among the considered compounds. BeD and [Formula: see text] are more likely to decompose into Be + D than into BeD + D. The metastable BeD and [Formula: see text] predominantly decompose into BeD + D. In light of our results on the reaction energetics, we can interpret the pathways for production of BeD via BeD and BeD intermediates observed in molecular dynamics simulations.
报道了已计算的中性和带电小铍氘化物BeD、BeD和BeD在0 K至1000 K温度范围内的反应焓和自由能。我们通过定位相关过渡态并计算相应的速率常数，讨论了可能的解离通道以及产生BeD的可能方式。发现BeD和BeD在所考虑的化合物中是最稳定的。BeD和[化学式：见原文]分解为Be + D的可能性大于分解为BeD + D。亚稳的BeD和[化学式：见原文]主要分解为BeD + D。根据我们关于反应能量学的结果，我们可以解释在分子动力学模拟中观察到的通过BeD和BeD中间体生成BeD的途径。
