The first steps of the Li-B-H cluster formation

✍ Scribed by Mario Vázquez-Villavicencio; Andrea Aburto; Emilio Orgaz

• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 447 KB
• Volume: 112
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.23129

✦ Synopsis

Abstract

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