Thermal and solvent effects on the coordination structure of LiA1H4: A computational study

We have characterized LiA1H4 and its dimer [LiA1H4]2 in vacuum and in solution using Hartree-Fock (HF), Moller-Plesset (MP2), and DFT electronic structure calculations coupled to the PCM solvation model. We found that the dimer is the most relevant species in vacuum but that a significant fraction o...

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Detalles Bibliográficos
Autores principales:	Asciutto, E., Crespo, A., Estrin, D.A.
Formato:	JOUR
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00092614_v353_n1-2_p178_Asciutto
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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