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...
- 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