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Paper   IPM / Nano-Sciences / 14504
School of Nano Science
Title:   Do coordinating and solvating effects of H2 explain high concentrations of H3+ in interstellar dense clouds? A molecular orbital study of hydrogen cluster ions H3+ to H21+
Author(s):
 1 . Nader Sakhaee 2 . Seifollah Jalili
Status:   Published
Journal: J. Iran. Chem. Society
No.:  9
Vol.:  13
Year:  2016
Pages:   1561
Publisher(s):   Springer
Supported by:  IPM
Abstract:
Discovered in glow discharge in 1980, molecular ion H3+ presented a quantum mechanical enigma that took scientists a decade and a half to solve. Its assigned spectrum helped spot the first signs of its presence among dense interstellar clouds. H3+ was also thought to be a reactive protonating agent in space. Later, it was also discoveredin diffuse clouds. H3+ owes its ubiquity to the reaction of cosmic rays with the ever-present element in the interstellar space, the hydrogen molecule. Through a description of molecular orbital diagrams, not only the high concentrations of H3+, but also high D/H ratios observed in cold interstellar dense clouds can be justified.A series of complexation/solvation mechanisms were used to study ion clusters H+ 2n+1 (n=1-10). Electrostatic potential charge analysis and typical intrinsic reaction coordinate computations show a Lennard-Jones tailing effect, characteristic of liquid phase behavior, which suggest a solvation mechanism for H11+ to H23+ that needs further molecular dynamic computations to get more insight on the kinetics of solvation.