Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.
J Phys Chem A. 2013 Aug 15;117(32):6984-90. doi: 10.1021/jp312630x. Epub 2013 Feb 11.
Cluster ions of H7(+)/D7(+) and H9(+)/D9(+) produced in a supersonic molecular beam with a pulsed discharge source are mass selected and studied with infrared laser photodissociation spectroscopy. Photodissociation occurs by the loss of H2 (D2) from each cluster, producing resonances in the 2000-4500 cm(-1) region. Vibrational patterns indicate that these ions consist of an H3(+) (D3(+)) core ion solvated by H2 (D2) molecules. There is no evidence for the shared proton structure seen previously for H5(+). The H3(+) ion core vibrational bands are weakened and broadened significantly, presumably by enhanced rates of intramolecular vibrational relaxation. Computational studies at the DFT/B3LYP or MP2 levels of theory (including scaling) are adequate to reproduce qualitative details of the vibrational spectra, but neither provides quantitative agreement with vibrational frequencies.
采用脉冲放电源的超音速分子束产生的 H7(+) / D7(+) 和 H9(+) / D9(+) 团簇离子被质量选择，并通过红外激光光解光谱进行研究。光解通过从每个团簇中失去 H2(D2) 发生，在 2000-4500 cm(-1) 区域产生共振。振动模式表明这些离子由 H3(+) (D3(+)) 核离子通过 H2(D2) 分子溶剂化组成。没有证据表明存在先前对于 H5(+) 观察到的共享质子结构。H3(+) 离子核振动带明显减弱和变宽，可能是由于分子内振动弛豫速率增强所致。在 DFT/B3LYP 或 MP2 理论（包括缩放）水平上的计算研究足以重现振动光谱的定性细节，但都没有与振动频率提供定量一致。
