An IR study of (CO2)(+)n (n=3-8) cluster ions in the 1000-3800 cm-1 region.
An IR study of (CO2)(+)n (n=3-8) cluster ions in the 1000-3800 cm-1 region.
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DOI：
10.1063/1.2953710
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发表时间：
2008-07
期刊：
影响因子：
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通讯作者：
Y. Inokuchi;Azusa Muraoka;T. Nagata;T. Ebata
中科院分区：
文献类型：
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作者：
Y. Inokuchi;Azusa Muraoka;T. Nagata;T. Ebata
在1000 ~ 3800 cm（-1）区域测量了n=3 ~ 8的二氧化碳簇离子（CO(2)）(n)（+）的红外光解（IRPD）光谱。在接近中性CO(2)的振动频率的位置观察到可分配给溶剂CO(2)分子的IR波段[1290和1400 cm(-1) (nu(1)和2nu(2)), 2350 cm(-1) (nu(3))， 3610和3713 cm(-1) (nu(1)+nu(3)和2nu(2)+nu(3)]]。（CO(2)）(n)（+）中的离子核在1200 ~ 1350,2100 ~ 2200和3250 ~ 3500cm（-1）区域显示出多个红外波段。根据先前固体Ne的红外研究和量子化学计算，这些波段归因于C(2)O(4)（+）离子，其在CO(2)组分之间具有半共价键。在n=6时，随着团簇大小的增加，IRPD光谱的能带数和带宽发生了急剧变化，这是由于CO(2)分子的溶剂化使（CO(2)）(n)（+）的对称性发生了变化，并在n=6时完全占据了第一溶剂化层。
Infrared photodissociation (IRPD) spectra of carbon dioxide cluster ions, (CO(2))(n) (+) with n=3-8, are measured in the 1000-3800 cm(-1) region. IR bands assignable to solvent CO(2) molecules are observed at positions close to the vibrational frequencies of neutral CO(2) [1290 and 1400 cm(-1) (nu(1) and 2nu(2)), 2350 cm(-1) (nu(3)), and 3610 and 3713 cm(-1) (nu(1)+nu(3) and 2nu(2)+nu(3))]. The ion core in (CO(2))(n) (+) shows several IR bands in the 1200-1350, 2100-2200, and 3250-3500 cm(-1) regions. On the basis of previous IR studies in solid Ne and quantum chemical calculations, these bands are ascribed to the C(2)O(4) (+) ion, which has a semicovalent bond between the CO(2) components. The number of the bands and the bandwidth of the IRPD spectra drastically change with an increase in the cluster size up to n=6, which is ascribed to the symmetry change of (CO(2))(n) (+) by the solvation of CO(2) molecules and a full occupation of the first solvation shell at n=6.