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Anharmonicity of weakly bound Li(+)-(H2)n (n = 1-3) complexes.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Silva, Nuwan De Njegic, Bosiljka Gordon, Mark S. |
| Copyright Year | 2012 |
| Abstract | The anharmonicity of Li(+)-(H(2))(n) (n = 1, 2, and 3) complexes is studied using the vibrational self-consistent field (VSCF) approach. The H-H stretching frequency shifts of Li(+)-(H(2))(n) complexes are calculated with the coupled-cluster method including all single and double excitations with perturbative triples (CCSD(T)) level of theory with the cc-pVTZ basis set. The calculated IR active H-H stretching frequency in Li(+)-H(2), Li(+)-(H(2))(2) and Li(+)-(H(2))(3) is red-shifted by 121, 109, and 96-99 cm(-1), respectively, relative to that of isolated H(2). The calculated red shifts and their trends are in good agreement with the available experimental data. |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/jp306647s |
| PubMed reference number | 23157725 |
| Journal | Medline |
| Volume Number | 116 |
| Issue Number | 49 |
| Alternate Webpage(s) | https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1585&context=chem_pubs&httpsredir=1&referer= |
| Alternate Webpage(s) | http://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1585&context=chem_pubs |
| Journal | The journal of physical chemistry. A |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
