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THE ANALYSIS OF HF MOLECULE BY MEANS OF INFRARED TRANSITIONS IN H + F2 COLLINEAR SCATTERİNG ON TWO DIFFERENT POTENTIAL ENERGY SURFACES
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-08-20 , DOI: 10.1016/j.cplett.2018.08.050
Ezman Karabulut , İsa Sidir

In this study, infrared vibrational modes and intensities are calculated for F2+H → HF+F reaction according to distance between F and H atoms by using DFT-B3LYP/6-311++G (d, p) level of theory. Also for the relevant reaction, the vibrational energy eigenvalues of the nascent H-F molecule at specific locations of the separated fluorine atom are obtained using the Schrödinger wave equation on the most realistic potential energy surface for this reaction. Since the main aim of the work is to analysis nascent molecular structure by the help of IR transitions, in the light of these two studies indicated above, the most appropriate vibration quantum states supporting the relevant IR transitions are determined and are verified by comparison with experimental results for some transitions that are available in the literature. Moreover, the transition state regions relating to both the reaction and the nascent HF molecule are detected by means of these.



中文翻译:

在两个不同势能面上的H + F 2胶原散射中红外跃迁的手段分析HF分子

在这项研究中,计算了F 2的红外振动模式和强度根据DFT-B3LYP / 6-311 ++ G(d,p)的理论,根据F和H原子之间的距离进行+ H→HF + F反应。同样对于相关的反应,在该反应的最现实势能面上使用薛定er波方程获得了新生的HF分子在分离的氟原子特定位置的振动能本征值。由于这项工作的主要目的是借助IR跃迁分析新生的分子结构,因此,根据上述两项研究,确定了支持相关IR跃迁的最合适的振动量子态,并通过与实验的比较进行了验证。文献中提供的一些转换的结果。而且,

更新日期:2018-08-20
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