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The first steps of the Li‐B‐H cluster formation
Author(s) -
VázquezVillavicencio Mario,
Aburto Andrea,
Orgaz Emilio
Publication year - 2011
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.23129
Subject(s) - cluster (spacecraft) , gas phase , chemistry , molecular dynamics , quantum chemical , computational chemistry , standard enthalpy of formation , chemical physics , quantum chemistry , electronic structure , born–oppenheimer approximation , quantum , molecule , crystallography , physics , crystal structure , supramolecular chemistry , quantum mechanics , organic chemistry , computer science , programming language
We have theoretically investigated the formation of Li:B:H clusters from standard reactants in gas phase. Molecular electronic structure computations as well as Born‐Oppenheimer molecular dynamics have been carried out to investigate the early stages of the formation of Li:B:H clusters. We describe the thermochemical properties of the different possible reactions and the first stable structures that could initiate the growing process. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012