A stochastic exploration of the quantum conformational spaces in the microsolvation of divalent cations with explicit consideration of up to six solvent molecules [Mg (H 2 O) n )]2+, (n = 3, 4, 5, 6) at the B3LYP, MP2, CCSD(T) levels is presented. We find several cases in which the formal charge in...

Full description

Autores:
Tipo de recurso:
Fecha de publicación:
2013
Institución:
Universidad de Medellín
Repositorio:
Repositorio UDEM
Idioma:
eng
OAI Identifier:
oai:repository.udem.edu.co:11407/1356
Acceso en línea:
http://hdl.handle.net/11407/1356
Palabra clave:
Hydrogen bonding
Microsolvation of cations
Stochastic optimization
Rights
restrictedAccess
License
http://purl.org/coar/access_right/c_16ec