English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

The Li+-(H-2)(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+-H-2 is centered at 4053.4 cm(-1) [a -108 cm(-1) shift from the Q(1)(0) transition of H-2]. The spectrum exhibits rotational substructure consistent with the complex possessing a T-shaped equilibrium geometry, with the Li+ ion attached to a slightly perturbed H-2 molecule. Around 100 rovibrational transitions belonging to parallel K-a=0-0, 1-1, 2-2, and 3-3 subbands are observed. The K-a=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 H-2 subunit is vibrationally excited. The spectroscopic data are compared to results from rovibrational calculations using recent three dimensional Li+-H-2 potential energy surfaces [Martinazzo , J. Chem. Phys. 119, 11241 (2003); Kraemer and Spirko, Chem. Phys. 330, 190 (2006)]. The H-H stretch band of Li+-(H-2)(2), which is centered at 4055.5 cm(-1) also exhibits resolved rovibrational structure. The spectroscopic data along with ab initio calculations support a H-2-Li+-H-2 geometry, in which the two H-2 molecules are disposed on opposite sides of the central Li+ ion. The two equivalent Li+center dot H-2 bonds have approximately the same length as the intermolecular bond in Li+-H-2. The Li+-(H-2)(3) cluster is predicted to possess a trigonal structure in which a central Li+ ion is surrounded by three equivalent H-2 molecules. Its infrared spectrum features a broad unresolved band centered at 4060 cm(-1). (c) 2007 American Institute of Physics

Infrared spectra of the Li+–(H2)n (n=1–3) cation complexes