Potential energy surfaces of WC6 clusters in different spin states

Stochastic explorations of the structural possibilities of neutral WC6 clusters in several spin states lead to very rich and complex potential energy surfaces, with geometries quite different from those of pure carbon clusters at the PBE0/def2-TZVP level. The global minimum is predicted to be a trip...

Full description

Autores:

Tipo de recurso:

Fecha de publicación:

2014

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/1375

Acceso en línea:

http://hdl.handle.net/11407/1375

Palabra clave:

Quantum chemistry
Spin dynamics
Stochastic systems
Double bonds
Global minima
Interaction energies
Spin state
Structural possibilities
Potential energy surfaces

Rights

restrictedAccess

License

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