Microsolvation of NO3 -: Structural exploration and bonding analysis

Exploration of the potential energy surfaces (PESs) of various microsolvated species associated with the microsolvation of the nitrate anion using density functional theory methods uncovers a rich and complex structural diversity previously unnoticed in the scientific literature for the [NO3(H2O)n]−...

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Autores:

Tipo de recurso:

Fecha de publicación:

2016

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/2870

Acceso en línea:

http://hdl.handle.net/11407/2870

Palabra clave:

Chemical bonds
Density functional theory
Molecules
Nitrates
Potential energy
Quantum chemistry
Density functional theory methods
Expectation values
Individual structures
Multiple structures
Scientific literature
Sequential hydrations
Structural diversity
Vertical detachment energies
Hydrogen bonds

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restrictedAccess

License

http://purl.org/coar/access_right/c_16ec