A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6
Two stochastic methods in conjunction with ab initio computations were used to explore the potential energy surfaces for the microsolvation of SO4 2- with up to six explicit water molecules. At least three water molecules are needed to stabilize the Coulomb repulsion that prevents the existence of i...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2019
- Institución:
- Universidad de Medellín
- Repositorio:
- Repositorio UDEM
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udem.edu.co:11407/5756
- Acceso en línea:
- http://hdl.handle.net/11407/5756
- Palabra clave:
- Hydrogen bonds
Potential energy
Quantum chemistry
Stochastic systems
Ab initio computations
Coulomb repulsions
Explicit water molecules
Intermolecular interactions
Proton abstraction
Stochastic methods
Water dissociation
Water molecule
Molecules
- Rights
- License
- http://purl.org/coar/access_right/c_16ec