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Infrared spectra of the Li+-(H2)n (n=1-3) cation complexes.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Emmeluth, Corinna Poad, Berwyck L. J. Thompson, Catherine D. Weddle, Gary H. Bieske, Evan J. |
| Copyright Year | 2007 |
| Abstract | The Li+-(H2)n n=1-3 complexes are investigated through infrared spectra recorded in the H-H stretch region (3980-4120 cm-1) and through ab initio calculations at the MP2/aug-cc-pVQZ level. The rotationally resolved H-H stretch band of Li+-H2 is centered at 4053.4 cm-1 [a -108 cm-1 shift from the Q1(0) transition of H2]. The spectrum exhibits rotational substructure consistent with the complex possessing a T-shaped equilibrium geometry, with the Li+ ion attached to a slightly perturbed H2 molecule. Around 100 rovibrational transitions belonging to parallel Ka=0-0, 1-1, 2-2, and 3-3 subbands are observed. The Ka=0-0 and 1-1 transitions are fitted by a Watson A-reduced Hamiltonian yielding effective molecular parameters. The vibrationally averaged intermolecular separation in the ground vibrational state is estimated as 2.056 A increasing by 0.004 A when the H2 subunit is vibrationally excited. The spectroscopic data are compared to results from rovibrational calculations using recent three dimensional Li+-H2 potential energy surfaces [Martinazzo et al., J. Chem. Phys. 119, 11241 (2003); Kraemer and Spirko, Chem. Phys. 330, 190 (2006)]. The H-H stretch band of Li+-(H2)2, which is centered at 4055.5 cm-1 also exhibits resolved rovibrational structure. The spectroscopic data along with ab initio calculations support a H2-Li+-H2 geometry, in which the two H2 molecules are disposed on opposite sides of the central Li+ ion. The two equivalent Li+...H2 bonds have approximately the same length as the intermolecular bond in Li+-H2. The Li+-(H2)3 cluster is predicted to possess a trigonal structure in which a central Li+ ion is surrounded by three equivalent H2 molecules. Its infrared spectrum features a broad unresolved band centered at 4060 cm-1. |
| Starting Page | 204309 |
| Ending Page | 204309 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://ro.uow.edu.au/cgi/viewcontent.cgi?article=7971&context=scipapers |
| PubMed reference number | 17552764v1 |
| Volume Number | 126 |
| Issue Number | 20 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Cations Exhibits as Topic Ions RLN2 gene Seizures lithium cation |
| Content Type | Text |
| Resource Type | Article |
