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Structure and stability of Li x H y molecules and anions
Author(s) -
Michels H. H.,
Wadehra J. M.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382451
Subject(s) - chemistry , molecule , alkali metal , hydride , ab initio , computational chemistry , ion , chemical physics , chemical stability , hydrogen , ab initio quantum chemistry methods , gas phase , organic chemistry
The role of Li x H y (Cs x H y ) molecules, which can be formed from seeding an alkali into a hydrogen plasma, is examined through ab initio calculations of the structure and stability of such species. The simplest alkali hydride, LiH, supports a bound anion for all internuclear separations. Larger structures, such as Li 2 H 2 and Li 3 H, do not support stable anions but exhibit thermodynamic stability as gas phase molecules. Their possible roles in dissociative attachment to form H − and/or Li − is examined.
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