Complexation of hydrogen by lithium: structures,energies and vibrational spectra of Li+ (H2) n (n = 1–4), Li-H(H2) m and Li-H + (H2) m (m = 1–3)

The interaction of metals with hydrogen is of importance in several areas of technology. Lithium-hydrogen complexes are particularly amenable to theoretical study. Although no stable compound of the Li atom and H₂ has been found, a weak dative interaction forms between the σ bond of H₂ and the positively charged Li atom for Li⁺, Li-H⁺, and Li-H. At least four H₂ molecules can be complexed by Li⁺, and three by Li-H⁺ and Li-H. The presence of the Li ion does not substantially weaken the H₂ bond, nor is the energy of dissociation affected; however, the Li ion does form stable complexes with the dissociated H atoms.     

Ab initio and RRKM studies of decomposition and interconversion pathways of ClCH2OH and CH3OCl isomeric species

The photofragmentation and photointerconversion pathways of the CH₃OCl and ClCH₂OH species are studied using quantum mechanical and RRKM theories. Ten possible channels are investigated in total and the relative importance of the various pathways in stratospheric photochemistry is discussed.