Stability and structure of LinH molecules (n=3–6): Experimental and density functional study | Zendy

C.H. Wu | Zendy; R. Jones | Zendy

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Stability and structure of LinH molecules (n=3–6): Experimental and density functional study

Author(s) -

C.H. Wu,

R. Jones

Publication year - 2004

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1648305

Subject(s) - chemistry , molecule , density functional theory , lithium (medication) , standard enthalpy of formation , ionization energy , hydrogen , ionization , computational chemistry , analytical chemistry (journal) , ion , organic chemistry , endocrinology , medicine

The molecules Li(3)H and Li(4)H have been identified in mass-spectrometric measurements over solutions of hydrogen in liquid Li, and the gaseous equilibria of the reactions: Li(3)H+Li=Li(2)H+Li(2), Li(3)H+Li(2)=Li(2)H+Li(3), Li(3)H+Li=LiH+Li(3), Li(3)H+LiH=2Li(2)H, and Li(4)H+Li(2)=Li(3)H+Li(3) have been measured. Density functional calculations of Li(n)H molecules (n=3-6) provide structures, vibrational frequencies, ionization energies, and free energy functions of these molecules, and these are used to estimate the enthalpies of these reactions and the atomization energies of Li(3)H (119.4 kcal/mol) and Li(4)H (151.8 kcal/mol).

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