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Potential energy surface of the (H2)2 dimer: an MP2 study (1988)

Schneider, Bohdan ; Hobza, Pavel ; Zahradník, Rudolf

Springer

Theoretical chemistry accounts 73 (1988), S. 201-206

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Details

ISSN: 1432-2234

Schlagwort(e): Hydrogen molecule dimer ; MP2 stationary points ; Potential energy surface

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract Fifteen structures of the (H2)2 dimer have been investigated at the MP2/[4s3p] level. The SCF and MP2 (2nd order Møller-Plesser treatment) interaction energies have been corrected for the basis set superposition error. Only the T-shaped structure has been established as a minimum on the potential energy surface. Two equivalent T-shaped structures are connected by a saddle point with a rhomboid structure.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00528204

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