Duque H V, Chiari L, Jones D B, Pettifer Z, da Silva G B, Limão-Vieira P, Blanco F, García G, White R D, Lopes M C A, Brunger M J
School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal.
J Chem Phys. 2014 Jun 7;140(21):214306. doi: 10.1063/1.4879779.
Differential and integral cross section measurements, for incident electron energies in the 20-50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results.
本文报道了在20-50 eV范围内的入射电子能量下，α-四氢糠醇（THFA）中几种复合振动模式激发的微分截面和积分截面测量结果。还使用GAUSSIAN 09在B3LYP/aug-cc-pVDZ水平上对THFA的两种最丰富构象进行了优化和频率计算，并报告了它们各自的模式分类和激发能结果。这些计算有助于我们对在测量的能量损失谱中观察到的复合特征进行实验归属。据我们所知，目前文献中没有其他实验或理论数据可与本研究结果进行比较。
